├── ChEMBL32_OverlappingIC50s-paper.ipynb ├── LICENSE ├── README.md ├── datasets ├── IC50_datasets.yaml ├── Ki_datasets.yaml └── source_data │ ├── target_CHEMBL1163125-1.IC50.csv.gz │ ├── target_CHEMBL1163125-1.Ki.csv.gz │ ├── target_CHEMBL1163125-2.IC50.csv.gz │ ├── target_CHEMBL1163125-2.Ki.csv.gz │ ├── target_CHEMBL1163125-3.IC50.csv.gz │ ├── target_CHEMBL1163125-3.Ki.csv.gz │ ├── target_CHEMBL1163125-4.IC50.csv.gz │ ├── target_CHEMBL1163125-4.Ki.csv.gz │ ├── target_CHEMBL1741186-1.IC50.csv.gz │ ├── target_CHEMBL1741186-1.Ki.csv.gz │ ├── target_CHEMBL1741186-2.IC50.csv.gz │ ├── target_CHEMBL1741186-2.Ki.csv.gz │ ├── target_CHEMBL1865-1.IC50.csv.gz │ ├── target_CHEMBL1865-1.Ki.csv.gz │ ├── target_CHEMBL1865-2.IC50.csv.gz │ ├── target_CHEMBL1865-2.Ki.csv.gz │ ├── target_CHEMBL1974-1.IC50.csv.gz │ ├── target_CHEMBL1974-1.Ki.csv.gz │ ├── target_CHEMBL1974-2.IC50.csv.gz │ ├── target_CHEMBL1974-2.Ki.csv.gz │ ├── target_CHEMBL203-1.IC50.csv.gz │ ├── target_CHEMBL203-1.Ki.csv.gz │ ├── target_CHEMBL203-2.IC50.csv.gz │ ├── target_CHEMBL203-2.Ki.csv.gz │ ├── target_CHEMBL2039-1.IC50.csv.gz │ ├── target_CHEMBL2039-1.Ki.csv.gz │ ├── target_CHEMBL2039-2.IC50.csv.gz │ ├── target_CHEMBL2039-2.Ki.csv.gz │ ├── target_CHEMBL2039-3.IC50.csv.gz │ ├── target_CHEMBL2039-3.Ki.csv.gz │ ├── target_CHEMBL205-1.Ki.csv.gz │ ├── target_CHEMBL206-1.IC50.csv.gz │ ├── target_CHEMBL206-1.Ki.csv.gz │ ├── target_CHEMBL214-1.Ki.csv.gz │ ├── target_CHEMBL214-2.Ki.csv.gz │ ├── target_CHEMBL214-3.Ki.csv.gz │ ├── target_CHEMBL2148-1.IC50.csv.gz │ ├── target_CHEMBL2148-1.Ki.csv.gz │ ├── target_CHEMBL2148-2.IC50.csv.gz │ ├── target_CHEMBL2148-2.Ki.csv.gz │ ├── target_CHEMBL217-1.Ki.csv.gz │ ├── target_CHEMBL217-2.Ki.csv.gz │ ├── target_CHEMBL217-3.Ki.csv.gz │ ├── target_CHEMBL217-4.Ki.csv.gz │ ├── target_CHEMBL217-5.Ki.csv.gz │ ├── target_CHEMBL217-6.Ki.csv.gz │ ├── target_CHEMBL218-1.Ki.csv.gz │ ├── target_CHEMBL218-2.Ki.csv.gz │ ├── target_CHEMBL218-3.Ki.csv.gz │ ├── target_CHEMBL220-1.IC50.csv.gz │ ├── target_CHEMBL220-1.Ki.csv.gz │ ├── target_CHEMBL222-1.IC50.csv.gz │ ├── target_CHEMBL222-1.Ki.csv.gz │ ├── target_CHEMBL222-2.IC50.csv.gz │ ├── target_CHEMBL222-2.Ki.csv.gz │ ├── target_CHEMBL224-1.Ki.csv.gz │ ├── target_CHEMBL224-2.Ki.csv.gz │ ├── target_CHEMBL224-3.Ki.csv.gz │ ├── target_CHEMBL224-4.Ki.csv.gz │ ├── target_CHEMBL226-1.Ki.csv.gz │ ├── target_CHEMBL226-2.Ki.csv.gz │ ├── target_CHEMBL226-3.Ki.csv.gz │ ├── target_CHEMBL228-1.IC50.csv.gz │ ├── target_CHEMBL228-1.Ki.csv.gz │ ├── target_CHEMBL228-2.IC50.csv.gz │ ├── target_CHEMBL228-2.Ki.csv.gz │ ├── target_CHEMBL233-1.Ki.csv.gz │ ├── target_CHEMBL234-1.Ki.csv.gz │ ├── target_CHEMBL234-2.Ki.csv.gz │ ├── target_CHEMBL234-3.Ki.csv.gz │ ├── target_CHEMBL234-4.Ki.csv.gz │ ├── target_CHEMBL234-5.Ki.csv.gz │ ├── target_CHEMBL237-1.Ki.csv.gz │ ├── target_CHEMBL240-1.IC50.csv.gz │ ├── target_CHEMBL240-1.Ki.csv.gz │ ├── target_CHEMBL240-2.IC50.csv.gz │ ├── target_CHEMBL240-2.Ki.csv.gz │ ├── target_CHEMBL240-3.IC50.csv.gz │ ├── target_CHEMBL240-3.Ki.csv.gz │ ├── target_CHEMBL2409-1.IC50.csv.gz │ ├── target_CHEMBL2409-1.Ki.csv.gz │ ├── target_CHEMBL243-1.IC50.csv.gz │ ├── target_CHEMBL243-1.Ki.csv.gz │ ├── target_CHEMBL244-1.Ki.csv.gz │ ├── target_CHEMBL247-1.IC50.csv.gz │ ├── target_CHEMBL247-1.Ki.csv.gz │ ├── target_CHEMBL247-2.IC50.csv.gz │ ├── target_CHEMBL247-2.Ki.csv.gz │ ├── target_CHEMBL251-1.Ki.csv.gz │ ├── target_CHEMBL251-2.Ki.csv.gz │ ├── target_CHEMBL251-3.Ki.csv.gz │ ├── target_CHEMBL251-4.Ki.csv.gz │ ├── target_CHEMBL253-1.Ki.csv.gz │ ├── target_CHEMBL253-2.Ki.csv.gz │ ├── target_CHEMBL253-3.Ki.csv.gz │ ├── target_CHEMBL255-1.Ki.csv.gz │ ├── target_CHEMBL256-1.Ki.csv.gz │ ├── target_CHEMBL259-1.Ki.csv.gz │ ├── target_CHEMBL260-1.IC50.csv.gz │ ├── target_CHEMBL260-1.Ki.csv.gz │ ├── target_CHEMBL260-2.IC50.csv.gz │ ├── target_CHEMBL260-2.Ki.csv.gz │ ├── target_CHEMBL261-1.Ki.csv.gz │ ├── target_CHEMBL262-1.IC50.csv.gz │ ├── target_CHEMBL262-1.Ki.csv.gz │ ├── target_CHEMBL264-1.Ki.csv.gz │ ├── target_CHEMBL264-2.Ki.csv.gz │ ├── target_CHEMBL264-3.Ki.csv.gz │ ├── target_CHEMBL279-1.IC50.csv.gz │ ├── target_CHEMBL279-1.Ki.csv.gz │ ├── target_CHEMBL284-1.IC50.csv.gz │ ├── target_CHEMBL284-1.Ki.csv.gz │ ├── target_CHEMBL284-2.IC50.csv.gz │ ├── target_CHEMBL284-2.Ki.csv.gz │ ├── target_CHEMBL2971-1.IC50.csv.gz │ ├── target_CHEMBL2971-1.Ki.csv.gz │ ├── target_CHEMBL2971-2.IC50.csv.gz │ ├── target_CHEMBL2971-2.Ki.csv.gz │ ├── target_CHEMBL3105-1.IC50.csv.gz │ ├── target_CHEMBL3105-1.Ki.csv.gz │ ├── target_CHEMBL313-1.Ki.csv.gz │ ├── target_CHEMBL3130-1.IC50.csv.gz │ ├── target_CHEMBL3130-1.Ki.csv.gz │ ├── target_CHEMBL3155-1.Ki.csv.gz │ ├── target_CHEMBL3155-2.Ki.csv.gz │ ├── target_CHEMBL3229-1.IC50.csv.gz │ ├── target_CHEMBL3229-1.Ki.csv.gz │ ├── target_CHEMBL3229-2.IC50.csv.gz │ ├── target_CHEMBL3229-2.Ki.csv.gz │ ├── target_CHEMBL3242-1.Ki.csv.gz │ ├── target_CHEMBL325-1.IC50.csv.gz │ ├── target_CHEMBL325-1.Ki.csv.gz │ ├── target_CHEMBL3267-1.IC50.csv.gz │ ├── target_CHEMBL3267-1.Ki.csv.gz │ ├── target_CHEMBL3371-1.Ki.csv.gz │ ├── target_CHEMBL3371-2.Ki.csv.gz │ ├── target_CHEMBL3371-3.Ki.csv.gz │ ├── target_CHEMBL344-1.IC50.csv.gz │ ├── target_CHEMBL344-1.Ki.csv.gz │ ├── target_CHEMBL344-2.Ki.csv.gz │ ├── target_CHEMBL3471-1.IC50.csv.gz │ ├── target_CHEMBL3471-1.Ki.csv.gz │ ├── target_CHEMBL3594-1.Ki.csv.gz │ ├── target_CHEMBL3717-1.IC50.csv.gz │ ├── target_CHEMBL3717-1.Ki.csv.gz │ ├── target_CHEMBL4005-1.IC50.csv.gz │ ├── target_CHEMBL4005-1.Ki.csv.gz │ ├── target_CHEMBL4015-1.IC50.csv.gz │ ├── target_CHEMBL4015-1.Ki.csv.gz │ ├── target_CHEMBL4015-2.IC50.csv.gz │ ├── target_CHEMBL4015-2.Ki.csv.gz │ ├── target_CHEMBL4078-1.IC50.csv.gz │ ├── target_CHEMBL4078-1.Ki.csv.gz │ ├── target_CHEMBL4153-1.Ki.csv.gz │ ├── target_CHEMBL4153-2.Ki.csv.gz │ ├── target_CHEMBL4235-1.IC50.csv.gz │ ├── target_CHEMBL4235-1.Ki.csv.gz │ ├── target_CHEMBL4235-2.IC50.csv.gz │ ├── target_CHEMBL4235-2.Ki.csv.gz │ ├── target_CHEMBL4235-3.IC50.csv.gz │ ├── target_CHEMBL4235-3.Ki.csv.gz │ ├── target_CHEMBL4235-4.IC50.csv.gz │ ├── target_CHEMBL4235-4.Ki.csv.gz │ ├── target_CHEMBL4296-1.IC50.csv.gz │ ├── target_CHEMBL4296-1.Ki.csv.gz │ ├── target_CHEMBL4685-1.IC50.csv.gz │ ├── target_CHEMBL4685-1.Ki.csv.gz │ ├── target_CHEMBL4685-2.IC50.csv.gz │ ├── target_CHEMBL4685-2.Ki.csv.gz │ ├── target_CHEMBL4794-1.IC50.csv.gz │ ├── target_CHEMBL4794-1.Ki.csv.gz │ ├── target_CHEMBL4794-2.IC50.csv.gz │ ├── target_CHEMBL4794-2.Ki.csv.gz │ ├── target_CHEMBL4822-1.IC50.csv.gz │ ├── target_CHEMBL4822-1.Ki.csv.gz │ ├── target_CHEMBL5145-1.IC50.csv.gz │ ├── target_CHEMBL5145-1.Ki.csv.gz │ ├── target_CHEMBL5145-2.IC50.csv.gz │ ├── target_CHEMBL5145-2.Ki.csv.gz │ ├── target_CHEMBL5251-1.IC50.csv.gz │ ├── target_CHEMBL5251-1.Ki.csv.gz │ ├── target_CHEMBL5251-2.IC50.csv.gz │ ├── target_CHEMBL5251-2.Ki.csv.gz │ ├── target_CHEMBL5763-1.IC50.csv.gz │ ├── target_CHEMBL5763-1.Ki.csv.gz │ ├── target_CHEMBL5763-2.IC50.csv.gz │ └── target_CHEMBL5763-2.Ki.csv.gz └── environment.yml /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2023 Greg Landrum 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Citation 2 | 3 | This repo contains the code and datasets for the manuscript 4 | 5 | G.A. Landrum, S. Riniker 6 | "Combining IC50 or Ki Values From Different Sources is a Source of Significant Noise" 7 | https://doi.org/10.26434/chemrxiv-2024-2smhk 8 | 9 | 10 | # Data and results 11 | 12 | ## Directories: 13 | - datasets: contains the "max curation" IC50 and Ki data sets exported from ChEMBL32 as well as two intake (https://intake.readthedocs.io/) data catalogs describing the data sets. 14 | 15 | ## Code 16 | 17 | - The notebook `ChEMBL32_OverlappingIC50s-paper.ipynb` contains all the code for generating the results in the paper 18 | - The file `environment.yml` can be used to recreate the conda environment used to do the analysis: `conda env create -f environment.yml` 19 | -------------------------------------------------------------------------------- /datasets/IC50_datasets.yaml: -------------------------------------------------------------------------------- 1 | metadata: 2 | version: 1 3 | creator: 4 | name: greg landrum 5 | email: glandrum@ethz.ch 6 | 7 | summary: | 8 | Collection of IC50 datasets with pchembl_values for bioactivity prediction. 9 | 10 | Each row includes the reported value. Only values without data_validity_comments are included 11 | 12 | sources: 13 | CHEMBL4078-1: 14 | description: "Target CHEMBL4078: Acetylcholinesterase" 15 | args: 16 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4078-1.IC50.csv.gz' 17 | smilesColumn: canonical_smiles 18 | metadata: 19 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4078/ 20 | source: ChEMBL_32 21 | target_organism: Electrophorus electricus 22 | assays_included: CHEMBL2432731,CHEMBL1918529,CHEMBL4197231,CHEMBL3863771,CHEMBL3419738,CHEMBL3748158,CHEMBL3365679,CHEMBL4396587,CHEMBL2025880,CHEMBL4353636,CHEMBL3821434,CHEMBL4479285,CHEMBL4274256,CHEMBL1225418,CHEMBL900441,CHEMBL3135528,CHEMBL4831995,CHEMBL3879334,CHEMBL3406576,CHEMBL3390449,CHEMBL4193644,CHEMBL3870573,CHEMBL4617663,CHEMBL3994349,CHEMBL4426660,CHEMBL2174186,CHEMBL3239159,CHEMBL3614210,CHEMBL3399099,CHEMBL3815273,CHEMBL1118312,CHEMBL2343852,CHEMBL4054194,CHEMBL2351003,CHEMBL4330464,CHEMBL4354756,CHEMBL3105940,CHEMBL4408522,CHEMBL4221594,CHEMBL2394393,CHEMBL3293440,CHEMBL4710842,CHEMBL4728095,CHEMBL3269113,CHEMBL3608117,CHEMBL3399311,CHEMBL5031442,CHEMBL2416841,CHEMBL3619983,CHEMBL1785640,CHEMBL3826559,CHEMBL1167959,CHEMBL3784262,CHEMBL1103849,CHEMBL3795257,CHEMBL2438753,CHEMBL861461,CHEMBL4198332,CHEMBL4327330,CHEMBL3370619,CHEMBL4262780,CHEMBL4048097,CHEMBL2162680,CHEMBL2393908,CHEMBL3073918,CHEMBL4048075,CHEMBL3579633,CHEMBL1671574,CHEMBL4709935,CHEMBL4768336,CHEMBL3787936,CHEMBL2379028,CHEMBL2423527,CHEMBL3418215,CHEMBL2345138,CHEMBL2390138,CHEMBL3369131,CHEMBL2045011,CHEMBL3588474,CHEMBL2148329,CHEMBL3870529,CHEMBL642727,CHEMBL2395155,CHEMBL3421030,CHEMBL2405882,CHEMBL4035437,CHEMBL3637271 23 | num_points: 2419 24 | activity_type: IC50 25 | min pchembl_value: 4.01 26 | max pchembl_value: 9.44 27 | median pchembl_value: 5.96 28 | driver: intake_rdkit.smiles.SmilesSource 29 | 30 | CHEMBL243-1: 31 | description: "Target CHEMBL243: Human immunodeficiency virus type 1 protease" 32 | args: 33 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL243-1.IC50.csv.gz' 34 | smilesColumn: canonical_smiles 35 | metadata: 36 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL243/ 37 | source: ChEMBL_32 38 | target_organism: Human immunodeficiency virus 1 39 | assays_included: CHEMBL763338,CHEMBL760091,CHEMBL768257,CHEMBL4617609,CHEMBL695236,CHEMBL769051,CHEMBL769360,CHEMBL763332,CHEMBL763922,CHEMBL695235,CHEMBL763234,CHEMBL760098,CHEMBL769254,CHEMBL766054,CHEMBL769364,CHEMBL768621,CHEMBL768258,CHEMBL766933,CHEMBL763923,CHEMBL878769,CHEMBL763236,CHEMBL4682699,CHEMBL766055,CHEMBL763098,CHEMBL877854,CHEMBL695233,CHEMBL769246,CHEMBL766799,CHEMBL769367,CHEMBL763754 40 | num_points: 1049 41 | activity_type: IC50 42 | min pchembl_value: 4.05 43 | max pchembl_value: 10.40 44 | median pchembl_value: 7.72 45 | driver: intake_rdkit.smiles.SmilesSource 46 | 47 | CHEMBL325-1: 48 | description: "Target CHEMBL325: Histone deacetylase 1" 49 | args: 50 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL325-1.IC50.csv.gz' 51 | smilesColumn: canonical_smiles 52 | metadata: 53 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL325/ 54 | source: ChEMBL_32 55 | target_organism: Homo sapiens 56 | assays_included: CHEMBL2050420,CHEMBL3588678,CHEMBL4669389,CHEMBL4733657,CHEMBL3706061,CHEMBL3761211,CHEMBL867344,CHEMBL1056354,CHEMBL3291778,CHEMBL907072,CHEMBL1035661,CHEMBL4268222,CHEMBL3998876,CHEMBL2384071,CHEMBL3420276,CHEMBL5032350,CHEMBL2020395,CHEMBL3388838,CHEMBL4812486,CHEMBL5043973,CHEMBL3778475,CHEMBL4835056,CHEMBL5043884,CHEMBL1113905,CHEMBL4606150,CHEMBL1008834,CHEMBL931658,CHEMBL4813303,CHEMBL4133864,CHEMBL4623361,CHEMBL1049814,CHEMBL3388476,CHEMBL3705060,CHEMBL4689536,CHEMBL4812287,CHEMBL5047887,CHEMBL695136,CHEMBL3803863,CHEMBL4156754,CHEMBL4346116,CHEMBL3379478,CHEMBL701991,CHEMBL5039300,CHEMBL946979,CHEMBL3373385,CHEMBL3771759 57 | num_points: 1443 58 | activity_type: IC50 59 | min pchembl_value: 4.03 60 | max pchembl_value: 10.07 61 | median pchembl_value: 6.71 62 | driver: intake_rdkit.smiles.SmilesSource 63 | 64 | CHEMBL3471-1: 65 | description: "Target CHEMBL3471: Human immunodeficiency virus type 1 integrase" 66 | args: 67 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3471-1.IC50.csv.gz' 68 | smilesColumn: canonical_smiles 69 | metadata: 70 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3471/ 71 | source: ChEMBL_32 72 | target_organism: Human immunodeficiency virus 1 73 | assays_included: CHEMBL2318645,CHEMBL1062363,CHEMBL831653,CHEMBL3418916,CHEMBL1006489,CHEMBL1033786,CHEMBL1273470,CHEMBL1777555,CHEMBL701719,CHEMBL927106,CHEMBL3295659,CHEMBL3373530,CHEMBL701724,CHEMBL3373172,CHEMBL857173,CHEMBL1020688,CHEMBL881407,CHEMBL699303,CHEMBL3088597,CHEMBL1111323,CHEMBL1060098,CHEMBL1040344,CHEMBL701792,CHEMBL1030329,CHEMBL1003961,CHEMBL1785226,CHEMBL3369753,CHEMBL1024560,CHEMBL1004782,CHEMBL1259305,CHEMBL1685113,CHEMBL993786,CHEMBL1016884,CHEMBL888080,CHEMBL890063,CHEMBL1016223,CHEMBL2185782,CHEMBL894220,CHEMBL1211287,CHEMBL2215189,CHEMBL932796,CHEMBL701718,CHEMBL968064,CHEMBL957610,CHEMBL1057307,CHEMBL1217312,CHEMBL3294150,CHEMBL1918322,CHEMBL701802,CHEMBL3583195,CHEMBL927585,CHEMBL1816563,CHEMBL867583 74 | num_points: 1761 75 | activity_type: IC50 76 | min pchembl_value: 4.00 77 | max pchembl_value: 9.30 78 | median pchembl_value: 6.00 79 | driver: intake_rdkit.smiles.SmilesSource 80 | 81 | CHEMBL247-1: 82 | description: "Target CHEMBL247: Human immunodeficiency virus type 1 reverse transcriptase" 83 | args: 84 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL247-1.IC50.csv.gz' 85 | smilesColumn: canonical_smiles 86 | metadata: 87 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL247/ 88 | source: ChEMBL_32 89 | target_organism: Human immunodeficiency virus 1 90 | assays_included: CHEMBL5044986,CHEMBL1110082,CHEMBL797524,CHEMBL5033389,CHEMBL4832844,CHEMBL2432160,CHEMBL802762,CHEMBL802411,CHEMBL5037896,CHEMBL871028,CHEMBL2345503,CHEMBL800043,CHEMBL800744,CHEMBL802759,CHEMBL4833224,CHEMBL800589,CHEMBL802758,CHEMBL798389,CHEMBL799809,CHEMBL797532,CHEMBL800602,CHEMBL1005039,CHEMBL972321,CHEMBL895180,CHEMBL797511,CHEMBL1054760,CHEMBL753040,CHEMBL800982,CHEMBL804227,CHEMBL1694226,CHEMBL3755387,CHEMBL5041833,CHEMBL4737681,CHEMBL801332,CHEMBL830970,CHEMBL1959154,CHEMBL3271625,CHEMBL4428283,CHEMBL798355,CHEMBL802761,CHEMBL868998,CHEMBL802597,CHEMBL3418276,CHEMBL4273391,CHEMBL994471,CHEMBL4256391,CHEMBL4370104,CHEMBL2399276,CHEMBL798353,CHEMBL2400596,CHEMBL3383465,CHEMBL4135242,CHEMBL802406,CHEMBL800582,CHEMBL4147220,CHEMBL3088598,CHEMBL829157 91 | num_points: 2054 92 | activity_type: IC50 93 | min pchembl_value: 4.00 94 | max pchembl_value: 9.28 95 | median pchembl_value: 6.64 96 | driver: intake_rdkit.smiles.SmilesSource 97 | 98 | CHEMBL240-3: 99 | description: "Target CHEMBL240: HERG" 100 | args: 101 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL240-3.IC50.csv.gz' 102 | smilesColumn: canonical_smiles 103 | metadata: 104 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL240/ 105 | source: ChEMBL_32 106 | target_organism: Homo sapiens 107 | assays_included: CHEMBL1063190,CHEMBL2072752,CHEMBL1061741,CHEMBL766816,CHEMBL2182706,CHEMBL954102,CHEMBL895464,CHEMBL3240911 108 | num_points: 249 109 | activity_type: IC50 110 | min pchembl_value: 4.00 111 | max pchembl_value: 9.00 112 | median pchembl_value: 5.62 113 | driver: intake_rdkit.smiles.SmilesSource 114 | 115 | CHEMBL203-2: 116 | description: "Target CHEMBL203: Epidermal growth factor receptor erbB1" 117 | args: 118 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL203-2.IC50.csv.gz' 119 | smilesColumn: canonical_smiles 120 | metadata: 121 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL203/ 122 | source: ChEMBL_32 123 | target_organism: Homo sapiens 124 | assays_included: CHEMBL2327216,CHEMBL3625155,CHEMBL2066000,CHEMBL3761557,CHEMBL3807186,CHEMBL3756968,CHEMBL3614855,CHEMBL3705330,CHEMBL4718820,CHEMBL861550,CHEMBL3616083,CHEMBL893470,CHEMBL3375345,CHEMBL3418211,CHEMBL2050649,CHEMBL3776094,CHEMBL2390159,CHEMBL3870506,CHEMBL763200,CHEMBL3385194,CHEMBL910357,CHEMBL867748,CHEMBL3240253,CHEMBL3750872,CHEMBL4258549,CHEMBL1831700,CHEMBL3226103,CHEMBL3707998 125 | num_points: 830 126 | activity_type: IC50 127 | min pchembl_value: 4.10 128 | max pchembl_value: 10.54 129 | median pchembl_value: 7.12 130 | driver: intake_rdkit.smiles.SmilesSource 131 | 132 | CHEMBL279-1: 133 | description: "Target CHEMBL279: Vascular endothelial growth factor receptor 2" 134 | args: 135 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL279-1.IC50.csv.gz' 136 | smilesColumn: canonical_smiles 137 | metadata: 138 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL279/ 139 | source: ChEMBL_32 140 | target_organism: Homo sapiens 141 | assays_included: CHEMBL1250641,CHEMBL1763555,CHEMBL3102332,CHEMBL2020643,CHEMBL829589,CHEMBL866567,CHEMBL3756969,CHEMBL4330587,CHEMBL814076,CHEMBL3226104,CHEMBL887535,CHEMBL3756334,CHEMBL908504,CHEMBL871636,CHEMBL3707826,CHEMBL1119625,CHEMBL862189,CHEMBL2073498,CHEMBL3870505,CHEMBL920439,CHEMBL4811110,CHEMBL3707963,CHEMBL3636058,CHEMBL4774500,CHEMBL829592,CHEMBL894745,CHEMBL861906,CHEMBL2353613,CHEMBL829417,CHEMBL2434542,CHEMBL3130576,CHEMBL3631056,CHEMBL3706174,CHEMBL4736486,CHEMBL869847,CHEMBL907874,CHEMBL907546,CHEMBL855514,CHEMBL830878,CHEMBL4012620,CHEMBL1010124,CHEMBL864971,CHEMBL853495,CHEMBL3762407,CHEMBL3749261,CHEMBL3291812,CHEMBL4841802,CHEMBL828488,CHEMBL4820638,CHEMBL870980,CHEMBL3399480,CHEMBL829083,CHEMBL5047431,CHEMBL929873,CHEMBL1244602,CHEMBL3705991 142 | num_points: 1751 143 | activity_type: IC50 144 | min pchembl_value: 4.26 145 | max pchembl_value: 9.70 146 | median pchembl_value: 7.04 147 | driver: intake_rdkit.smiles.SmilesSource 148 | 149 | CHEMBL284-1: 150 | description: "Target CHEMBL284: Dipeptidyl peptidase IV" 151 | args: 152 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL284-1.IC50.csv.gz' 153 | smilesColumn: canonical_smiles 154 | metadata: 155 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL284/ 156 | source: ChEMBL_32 157 | target_organism: Homo sapiens 158 | assays_included: CHEMBL951312,CHEMBL1780909,CHEMBL829336,CHEMBL3074800,CHEMBL3389736,CHEMBL895494,CHEMBL1954392,CHEMBL3365706,CHEMBL867558,CHEMBL831703,CHEMBL3706075,CHEMBL3705245,CHEMBL867703,CHEMBL899730,CHEMBL2429421,CHEMBL4683606,CHEMBL3807661,CHEMBL893070,CHEMBL1686148,CHEMBL1664314,CHEMBL943037,CHEMBL4140929,CHEMBL908237,CHEMBL893277,CHEMBL2072421,CHEMBL1054090,CHEMBL3873292,CHEMBL4841116,CHEMBL3705186,CHEMBL1011679,CHEMBL4431128,CHEMBL892394,CHEMBL892415,CHEMBL1686243,CHEMBL932061,CHEMBL859540 159 | num_points: 1075 160 | activity_type: IC50 161 | min pchembl_value: 4.02 162 | max pchembl_value: 10.00 163 | median pchembl_value: 7.29 164 | driver: intake_rdkit.smiles.SmilesSource 165 | 166 | CHEMBL262-1: 167 | description: "Target CHEMBL262: Glycogen synthase kinase-3 beta" 168 | args: 169 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL262-1.IC50.csv.gz' 170 | smilesColumn: canonical_smiles 171 | metadata: 172 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL262/ 173 | source: ChEMBL_32 174 | target_organism: Homo sapiens 175 | assays_included: CHEMBL4057861,CHEMBL1042364,CHEMBL5046564,CHEMBL1837408,CHEMBL2025119,CHEMBL4602766,CHEMBL827786,CHEMBL2390763,CHEMBL3404147,CHEMBL1034478,CHEMBL924443,CHEMBL3413879,CHEMBL2393654,CHEMBL4057839,CHEMBL1031513,CHEMBL4711569,CHEMBL4308530,CHEMBL4182664,CHEMBL4395841,CHEMBL1102983,CHEMBL2051312,CHEMBL963374,CHEMBL1113275,CHEMBL4431132,CHEMBL3736787,CHEMBL3097577 176 | num_points: 869 177 | activity_type: IC50 178 | min pchembl_value: 3.38 179 | max pchembl_value: 10.89 180 | median pchembl_value: 7.00 181 | driver: intake_rdkit.smiles.SmilesSource 182 | 183 | CHEMBL4015-1: 184 | description: "Target CHEMBL4015: C-C chemokine receptor type 2" 185 | args: 186 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4015-1.IC50.csv.gz' 187 | smilesColumn: canonical_smiles 188 | metadata: 189 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4015/ 190 | source: ChEMBL_32 191 | target_organism: Homo sapiens 192 | assays_included: CHEMBL1947643,CHEMBL2032541,CHEMBL2019386,CHEMBL1001496,CHEMBL2318189,CHEMBL3758041,CHEMBL932555,CHEMBL940859,CHEMBL832760,CHEMBL1685777,CHEMBL3579778,CHEMBL982453,CHEMBL899888,CHEMBL3061572,CHEMBL1686100 193 | num_points: 499 194 | activity_type: IC50 195 | min pchembl_value: 4.06 196 | max pchembl_value: 9.70 197 | median pchembl_value: 7.19 198 | driver: intake_rdkit.smiles.SmilesSource 199 | 200 | CHEMBL220-1: 201 | description: "Target CHEMBL220: Acetylcholinesterase" 202 | args: 203 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL220-1.IC50.csv.gz' 204 | smilesColumn: canonical_smiles 205 | metadata: 206 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL220/ 207 | source: ChEMBL_32 208 | target_organism: Homo sapiens 209 | assays_included: CHEMBL4146836,CHEMBL1646125,CHEMBL1769750,CHEMBL4391927,CHEMBL4703233,CHEMBL1837219,CHEMBL4193992,CHEMBL2345676,CHEMBL4268504,CHEMBL3635777,CHEMBL4770653,CHEMBL3049408,CHEMBL3995304,CHEMBL4711085,CHEMBL4274263,CHEMBL3116521,CHEMBL4433401,CHEMBL859798,CHEMBL874440,CHEMBL4826770,CHEMBL945890,CHEMBL4003411,CHEMBL1249049,CHEMBL1664219,CHEMBL4719111,CHEMBL895407,CHEMBL3584728,CHEMBL3626446,CHEMBL3419741,CHEMBL3383711,CHEMBL4478126,CHEMBL1785400,CHEMBL2443822,CHEMBL3758061,CHEMBL4408814,CHEMBL1293120,CHEMBL4831994,CHEMBL3631132,CHEMBL3768336,CHEMBL829154,CHEMBL894085,CHEMBL4818719,CHEMBL832763,CHEMBL4049960,CHEMBL2015198,CHEMBL1067130,CHEMBL3047076,CHEMBL3387411,CHEMBL3599183,CHEMBL3772142,CHEMBL4198693,CHEMBL2384302,CHEMBL4708697 210 | num_points: 1582 211 | activity_type: IC50 212 | min pchembl_value: 4.01 213 | max pchembl_value: 10.70 214 | median pchembl_value: 5.96 215 | driver: intake_rdkit.smiles.SmilesSource 216 | 217 | CHEMBL206-1: 218 | description: "Target CHEMBL206: Estrogen receptor alpha" 219 | args: 220 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL206-1.IC50.csv.gz' 221 | smilesColumn: canonical_smiles 222 | metadata: 223 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL206/ 224 | source: ChEMBL_32 225 | target_organism: Homo sapiens 226 | assays_included: CHEMBL886514,CHEMBL832786,CHEMBL852960,CHEMBL4219450,CHEMBL881884,CHEMBL832667,CHEMBL865276,CHEMBL865582,CHEMBL860989,CHEMBL3705466,CHEMBL831077,CHEMBL831663,CHEMBL833547,CHEMBL4393300,CHEMBL4703592,CHEMBL868001,CHEMBL855873 227 | num_points: 489 228 | activity_type: IC50 229 | min pchembl_value: 4.01 230 | max pchembl_value: 10.22 231 | median pchembl_value: 6.94 232 | driver: intake_rdkit.smiles.SmilesSource 233 | 234 | CHEMBL3105-1: 235 | description: "Target CHEMBL3105: Poly [ADP-ribose] polymerase-1" 236 | args: 237 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3105-1.IC50.csv.gz' 238 | smilesColumn: canonical_smiles 239 | metadata: 240 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3105/ 241 | source: ChEMBL_32 242 | target_organism: Homo sapiens 243 | assays_included: CHEMBL1074647,CHEMBL3062171,CHEMBL3293313,CHEMBL1938153,CHEMBL5054878,CHEMBL2412862,CHEMBL993111,CHEMBL4254940,CHEMBL862536,CHEMBL941003,CHEMBL828154,CHEMBL4678140,CHEMBL1065327,CHEMBL1115415,CHEMBL3295803,CHEMBL833529,CHEMBL829484,CHEMBL3767923,CHEMBL4843990,CHEMBL3594611,CHEMBL2330729,CHEMBL4131013,CHEMBL860595 244 | num_points: 794 245 | activity_type: IC50 246 | min pchembl_value: 4.06 247 | max pchembl_value: 10.70 248 | median pchembl_value: 7.49 249 | driver: intake_rdkit.smiles.SmilesSource 250 | 251 | CHEMBL2409-1: 252 | description: "Target CHEMBL2409: Epoxide hydratase" 253 | args: 254 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2409-1.IC50.csv.gz' 255 | smilesColumn: canonical_smiles 256 | metadata: 257 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2409/ 258 | source: ChEMBL_32 259 | target_organism: Homo sapiens 260 | assays_included: CHEMBL2437612,CHEMBL1062360,CHEMBL1936453,CHEMBL1100033,CHEMBL894930,CHEMBL3118265,CHEMBL896996,CHEMBL907007,CHEMBL1768321,CHEMBL1039073,CHEMBL1259736,CHEMBL4385467,CHEMBL1058191,CHEMBL4728534,CHEMBL1074708,CHEMBL4049250,CHEMBL3376213,CHEMBL1044409,CHEMBL4432729,CHEMBL828058,CHEMBL2318866,CHEMBL3768766,CHEMBL918225,CHEMBL912696,CHEMBL4611060,CHEMBL4669321,CHEMBL3812611,CHEMBL5055313,CHEMBL5034734,CHEMBL4019416,CHEMBL3223384,CHEMBL1001508,CHEMBL2393704,CHEMBL992693,CHEMBL1819920,CHEMBL4840717,CHEMBL4809614,CHEMBL4712087,CHEMBL2394377 261 | num_points: 1265 262 | activity_type: IC50 263 | min pchembl_value: 4.00 264 | max pchembl_value: 10.57 265 | median pchembl_value: 7.61 266 | driver: intake_rdkit.smiles.SmilesSource 267 | 268 | CHEMBL260-1: 269 | description: "Target CHEMBL260: MAP kinase p38 alpha" 270 | args: 271 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL260-1.IC50.csv.gz' 272 | smilesColumn: canonical_smiles 273 | metadata: 274 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL260/ 275 | source: ChEMBL_32 276 | target_organism: Homo sapiens 277 | assays_included: CHEMBL3395778,CHEMBL1913342,CHEMBL3580221,CHEMBL4395839,CHEMBL3090387,CHEMBL5042748,CHEMBL3070436,CHEMBL859283,CHEMBL3783189,CHEMBL3370278,CHEMBL1102672,CHEMBL868607,CHEMBL880637,CHEMBL2060772,CHEMBL3123036,CHEMBL932042,CHEMBL3705477,CHEMBL4337359,CHEMBL983811,CHEMBL2027256,CHEMBL3396501,CHEMBL3222289,CHEMBL1103558,CHEMBL3706342,CHEMBL889782,CHEMBL829582,CHEMBL1063098,CHEMBL914443,CHEMBL867362,CHEMBL4019402,CHEMBL4727214,CHEMBL2317232,CHEMBL4840120,CHEMBL3363471,CHEMBL870979,CHEMBL3705800,CHEMBL1053415,CHEMBL1918093,CHEMBL4841803,CHEMBL929947,CHEMBL934611,CHEMBL853498,CHEMBL1769102,CHEMBL874544 278 | num_points: 1513 279 | activity_type: IC50 280 | min pchembl_value: 4.00 281 | max pchembl_value: 10.40 282 | median pchembl_value: 7.52 283 | driver: intake_rdkit.smiles.SmilesSource 284 | 285 | CHEMBL4015-2: 286 | description: "Target CHEMBL4015: C-C chemokine receptor type 2" 287 | args: 288 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4015-2.IC50.csv.gz' 289 | smilesColumn: canonical_smiles 290 | metadata: 291 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4015/ 292 | source: ChEMBL_32 293 | target_organism: Homo sapiens 294 | assays_included: CHEMBL933957,CHEMBL1837907,CHEMBL3118392,CHEMBL3268526,CHEMBL832788,CHEMBL924037,CHEMBL2318045,CHEMBL2216326,CHEMBL1831615 295 | num_points: 310 296 | activity_type: IC50 297 | min pchembl_value: 4.35 298 | max pchembl_value: 9.60 299 | median pchembl_value: 7.04 300 | driver: intake_rdkit.smiles.SmilesSource 301 | 302 | CHEMBL228-1: 303 | description: "Target CHEMBL228: Serotonin transporter" 304 | args: 305 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL228-1.IC50.csv.gz' 306 | smilesColumn: canonical_smiles 307 | metadata: 308 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL228/ 309 | source: ChEMBL_32 310 | target_organism: Homo sapiens 311 | assays_included: CHEMBL940969,CHEMBL932889,CHEMBL1686715,CHEMBL930495,CHEMBL1285514,CHEMBL828157 312 | num_points: 208 313 | activity_type: IC50 314 | min pchembl_value: 5.01 315 | max pchembl_value: 9.89 316 | median pchembl_value: 7.01 317 | driver: intake_rdkit.smiles.SmilesSource 318 | 319 | CHEMBL4296-1: 320 | description: "Target CHEMBL4296: Sodium channel protein type IX alpha subunit" 321 | args: 322 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4296-1.IC50.csv.gz' 323 | smilesColumn: canonical_smiles 324 | metadata: 325 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4296/ 326 | source: ChEMBL_32 327 | target_organism: Homo sapiens 328 | assays_included: CHEMBL4251893,CHEMBL3072923,CHEMBL3390669,CHEMBL4256580,CHEMBL2149457,CHEMBL2072750,CHEMBL1042688,CHEMBL1781191,CHEMBL3803509,CHEMBL2396017,CHEMBL3386535,CHEMBL4188737,CHEMBL829535,CHEMBL4012328,CHEMBL4373219,CHEMBL3371413,CHEMBL1816129,CHEMBL4629712,CHEMBL4056898,CHEMBL4428883,CHEMBL2168492,CHEMBL929673,CHEMBL927254,CHEMBL4012237,CHEMBL4009750,CHEMBL4158630,CHEMBL3370462,CHEMBL4002420 329 | num_points: 918 330 | activity_type: IC50 331 | min pchembl_value: 4.05 332 | max pchembl_value: 10.38 333 | median pchembl_value: 6.85 334 | driver: intake_rdkit.smiles.SmilesSource 335 | 336 | CHEMBL4794-1: 337 | description: "Target CHEMBL4794: Vanilloid receptor" 338 | args: 339 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4794-1.IC50.csv.gz' 340 | smilesColumn: canonical_smiles 341 | metadata: 342 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4794/ 343 | source: ChEMBL_32 344 | target_organism: Homo sapiens 345 | assays_included: CHEMBL3363963,CHEMBL3429301,CHEMBL3771522,CHEMBL3706060,CHEMBL4125200,CHEMBL828688,CHEMBL832934,CHEMBL2319705 346 | num_points: 233 347 | activity_type: IC50 348 | min pchembl_value: 4.48 349 | max pchembl_value: 9.40 350 | median pchembl_value: 6.60 351 | driver: intake_rdkit.smiles.SmilesSource 352 | 353 | CHEMBL344-1: 354 | description: "Target CHEMBL344: Melanin-concentrating hormone receptor 1" 355 | args: 356 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL344-1.IC50.csv.gz' 357 | smilesColumn: canonical_smiles 358 | metadata: 359 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL344/ 360 | source: ChEMBL_32 361 | target_organism: Homo sapiens 362 | assays_included: CHEMBL3796860,CHEMBL1648561,CHEMBL1937280,CHEMBL2033452,CHEMBL3602719,CHEMBL3774039,CHEMBL4410510,CHEMBL1919496,CHEMBL2061638,CHEMBL828687,CHEMBL1821542,CHEMBL2342870 363 | num_points: 390 364 | activity_type: IC50 365 | min pchembl_value: 4.37 366 | max pchembl_value: 9.77 367 | median pchembl_value: 7.46 368 | driver: intake_rdkit.smiles.SmilesSource 369 | 370 | CHEMBL203-1: 371 | description: "Target CHEMBL203: Epidermal growth factor receptor erbB1" 372 | args: 373 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL203-1.IC50.csv.gz' 374 | smilesColumn: canonical_smiles 375 | metadata: 376 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL203/ 377 | source: ChEMBL_32 378 | target_organism: Homo sapiens 379 | assays_included: CHEMBL1177207,CHEMBL881943,CHEMBL923201,CHEMBL3077166,CHEMBL2318907,CHEMBL3854863,CHEMBL1958796 380 | num_points: 229 381 | activity_type: IC50 382 | min pchembl_value: 4.42 383 | max pchembl_value: 8.70 384 | median pchembl_value: 6.37 385 | driver: intake_rdkit.smiles.SmilesSource 386 | 387 | CHEMBL4235-1: 388 | description: "Target CHEMBL4235: 11-beta-hydroxysteroid dehydrogenase 1" 389 | args: 390 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4235-1.IC50.csv.gz' 391 | smilesColumn: canonical_smiles 392 | metadata: 393 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4235/ 394 | source: ChEMBL_32 395 | target_organism: Homo sapiens 396 | assays_included: CHEMBL902516,CHEMBL1169304,CHEMBL2161684,CHEMBL3107719,CHEMBL2184996,CHEMBL995584,CHEMBL2412206,CHEMBL3705077,CHEMBL3745039,CHEMBL1912854,CHEMBL1764399,CHEMBL923794,CHEMBL1291707,CHEMBL3132106,CHEMBL2155280,CHEMBL934813,CHEMBL3384019,CHEMBL868712,CHEMBL2187380 397 | num_points: 625 398 | activity_type: IC50 399 | min pchembl_value: 4.58 400 | max pchembl_value: 10.00 401 | median pchembl_value: 7.64 402 | driver: intake_rdkit.smiles.SmilesSource 403 | 404 | CHEMBL4794-2: 405 | description: "Target CHEMBL4794: Vanilloid receptor" 406 | args: 407 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4794-2.IC50.csv.gz' 408 | smilesColumn: canonical_smiles 409 | metadata: 410 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4794/ 411 | source: ChEMBL_32 412 | target_organism: Homo sapiens 413 | assays_included: CHEMBL976411,CHEMBL997020,CHEMBL1687126,CHEMBL2089708,CHEMBL912133,CHEMBL890240,CHEMBL889188,CHEMBL863527 414 | num_points: 283 415 | activity_type: IC50 416 | min pchembl_value: 4.51 417 | max pchembl_value: 9.52 418 | median pchembl_value: 7.22 419 | driver: intake_rdkit.smiles.SmilesSource 420 | 421 | CHEMBL228-2: 422 | description: "Target CHEMBL228: Serotonin transporter" 423 | args: 424 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL228-2.IC50.csv.gz' 425 | smilesColumn: canonical_smiles 426 | metadata: 427 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL228/ 428 | source: ChEMBL_32 429 | target_organism: Homo sapiens 430 | assays_included: CHEMBL978153,CHEMBL1012267,CHEMBL1031548,CHEMBL929225,CHEMBL995198,CHEMBL3385965,CHEMBL869834,CHEMBL2342729,CHEMBL1074040,CHEMBL948896,CHEMBL911127,CHEMBL3705414,CHEMBL1024553,CHEMBL945184,CHEMBL1217369,CHEMBL998746,CHEMBL4007284,CHEMBL2343889,CHEMBL931355,CHEMBL963840,CHEMBL862304,CHEMBL1647124,CHEMBL954293,CHEMBL1048875,CHEMBL987973,CHEMBL863612,CHEMBL5047397,CHEMBL1100588 431 | num_points: 905 432 | activity_type: IC50 433 | min pchembl_value: 5.00 434 | max pchembl_value: 9.89 435 | median pchembl_value: 7.49 436 | driver: intake_rdkit.smiles.SmilesSource 437 | 438 | CHEMBL222-2: 439 | description: "Target CHEMBL222: Norepinephrine transporter" 440 | args: 441 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL222-2.IC50.csv.gz' 442 | smilesColumn: canonical_smiles 443 | metadata: 444 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL222/ 445 | source: ChEMBL_32 446 | target_organism: Homo sapiens 447 | assays_included: CHEMBL929226,CHEMBL979028,CHEMBL1031549,CHEMBL948897,CHEMBL995197,CHEMBL1176114,CHEMBL931354,CHEMBL4714159,CHEMBL954294,CHEMBL4007285,CHEMBL3385966,CHEMBL1064405,CHEMBL869835,CHEMBL963839,CHEMBL945185,CHEMBL863613,CHEMBL1012269,CHEMBL2343890,CHEMBL998745,CHEMBL1041763,CHEMBL4433105,CHEMBL862356,CHEMBL1024552 448 | num_points: 668 449 | activity_type: IC50 450 | min pchembl_value: 4.40 451 | max pchembl_value: 9.50 452 | median pchembl_value: 6.80 453 | driver: intake_rdkit.smiles.SmilesSource 454 | 455 | CHEMBL1974-2: 456 | description: "Target CHEMBL1974: Tyrosine-protein kinase receptor FLT3" 457 | args: 458 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1974-2.IC50.csv.gz' 459 | smilesColumn: canonical_smiles 460 | metadata: 461 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1974/ 462 | source: ChEMBL_32 463 | target_organism: Homo sapiens 464 | assays_included: CHEMBL920440,CHEMBL3705970,CHEMBL3240326,CHEMBL3705075,CHEMBL4430365,CHEMBL4828159,CHEMBL4831021,CHEMBL2066303,CHEMBL4059187,CHEMBL3865278,CHEMBL3361927,CHEMBL897762,CHEMBL4385972,CHEMBL4838705,CHEMBL3380434,CHEMBL868169,CHEMBL3615646,CHEMBL4276335 465 | num_points: 516 466 | activity_type: IC50 467 | min pchembl_value: 4.00 468 | max pchembl_value: 10.00 469 | median pchembl_value: 7.21 470 | driver: intake_rdkit.smiles.SmilesSource 471 | 472 | CHEMBL3267-1: 473 | description: "Target CHEMBL3267: PI3-kinase p110-gamma subunit" 474 | args: 475 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3267-1.IC50.csv.gz' 476 | smilesColumn: canonical_smiles 477 | metadata: 478 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3267/ 479 | source: ChEMBL_32 480 | target_organism: Homo sapiens 481 | assays_included: CHEMBL3366680,CHEMBL871582,CHEMBL1068072,CHEMBL4416687,CHEMBL5029283,CHEMBL4731655,CHEMBL4405140,CHEMBL3411217,CHEMBL4158778,CHEMBL3112129,CHEMBL4001597,CHEMBL2330618,CHEMBL3223604,CHEMBL3603393,CHEMBL4156826,CHEMBL4821973,CHEMBL2216152,CHEMBL3122824,CHEMBL2065218,CHEMBL3136756 482 | num_points: 708 483 | activity_type: IC50 484 | min pchembl_value: 4.00 485 | max pchembl_value: 9.52 486 | median pchembl_value: 6.60 487 | driver: intake_rdkit.smiles.SmilesSource 488 | 489 | CHEMBL4005-1: 490 | description: "Target CHEMBL4005: PI3-kinase p110-alpha subunit" 491 | args: 492 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4005-1.IC50.csv.gz' 493 | smilesColumn: canonical_smiles 494 | metadata: 495 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4005/ 496 | source: ChEMBL_32 497 | target_organism: Homo sapiens 498 | assays_included: CHEMBL4832705,CHEMBL3777095,CHEMBL3705490,CHEMBL4156824,CHEMBL3223603,CHEMBL871583,CHEMBL3112128,CHEMBL3602845,CHEMBL3615645,CHEMBL3705641,CHEMBL2342508,CHEMBL1648642,CHEMBL1106090,CHEMBL3705550,CHEMBL3579761,CHEMBL4312768,CHEMBL4821971,CHEMBL4312246,CHEMBL3587362,CHEMBL3867033,CHEMBL1068071,CHEMBL4416684,CHEMBL3368175,CHEMBL3706182,CHEMBL4621919,CHEMBL3611486,CHEMBL4689246,CHEMBL3116932,CHEMBL4845570,CHEMBL5047786,CHEMBL4150386,CHEMBL2320555,CHEMBL2330621,CHEMBL3603391,CHEMBL3411215,CHEMBL3136755 499 | num_points: 1242 500 | activity_type: IC50 501 | min pchembl_value: 4.00 502 | max pchembl_value: 10.40 503 | median pchembl_value: 6.95 504 | driver: intake_rdkit.smiles.SmilesSource 505 | 506 | CHEMBL4822-1: 507 | description: "Target CHEMBL4822: Beta-secretase 1" 508 | args: 509 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4822-1.IC50.csv.gz' 510 | smilesColumn: canonical_smiles 511 | metadata: 512 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4822/ 513 | source: ChEMBL_32 514 | target_organism: Homo sapiens 515 | assays_included: CHEMBL1042914,CHEMBL2186066,CHEMBL3706266,CHEMBL2353183,CHEMBL2427051,CHEMBL4703235,CHEMBL3705050,CHEMBL2187055,CHEMBL3395115,CHEMBL2404725,CHEMBL2183079,CHEMBL2176639,CHEMBL871431,CHEMBL1273970,CHEMBL1664806,CHEMBL2185271,CHEMBL3706149,CHEMBL1764635,CHEMBL2049561,CHEMBL2183110,CHEMBL4841885,CHEMBL4433405,CHEMBL3371674,CHEMBL3705044,CHEMBL3706090,CHEMBL2382573,CHEMBL2061979,CHEMBL1061264,CHEMBL3705920,CHEMBL4122954,CHEMBL946838,CHEMBL4343402,CHEMBL4179592,CHEMBL1044549,CHEMBL4183113,CHEMBL4668050,CHEMBL3705312,CHEMBL3705857,CHEMBL1827653,CHEMBL3705171 516 | num_points: 1396 517 | activity_type: IC50 518 | min pchembl_value: 4.00 519 | max pchembl_value: 9.70 520 | median pchembl_value: 6.68 521 | driver: intake_rdkit.smiles.SmilesSource 522 | 523 | CHEMBL2148-1: 524 | description: "Target CHEMBL2148: Tyrosine-protein kinase JAK3" 525 | args: 526 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2148-1.IC50.csv.gz' 527 | smilesColumn: canonical_smiles 528 | metadata: 529 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2148/ 530 | source: ChEMBL_32 531 | target_organism: Homo sapiens 532 | assays_included: CHEMBL4265554,CHEMBL3603326,CHEMBL3706068,CHEMBL3592851,CHEMBL4482008,CHEMBL3706183,CHEMBL2378516,CHEMBL853499,CHEMBL4054821,CHEMBL1102455,CHEMBL4713241,CHEMBL3705592,CHEMBL3766654,CHEMBL3377593,CHEMBL3118992,CHEMBL4341344,CHEMBL3594575,CHEMBL3705847,CHEMBL3374009,CHEMBL4261265,CHEMBL908417,CHEMBL4612623 533 | num_points: 737 534 | activity_type: IC50 535 | min pchembl_value: 4.92 536 | max pchembl_value: 10.98 537 | median pchembl_value: 7.92 538 | driver: intake_rdkit.smiles.SmilesSource 539 | 540 | CHEMBL240-1: 541 | description: "Target CHEMBL240: HERG" 542 | args: 543 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL240-1.IC50.csv.gz' 544 | smilesColumn: canonical_smiles 545 | metadata: 546 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL240/ 547 | source: ChEMBL_32 548 | target_organism: Homo sapiens 549 | assays_included: CHEMBL3424851,CHEMBL5038061,CHEMBL1120514,CHEMBL2014817,CHEMBL2320519,CHEMBL1044431,CHEMBL4843281,CHEMBL1225864,CHEMBL1107671,CHEMBL4312823,CHEMBL4478172,CHEMBL2021104,CHEMBL931097,CHEMBL4627218,CHEMBL2443482,CHEMBL2038474,CHEMBL909940,CHEMBL1059865,CHEMBL1954401,CHEMBL4619017,CHEMBL962309,CHEMBL2342727,CHEMBL3779605,CHEMBL3583383,CHEMBL1057876,CHEMBL1027667,CHEMBL1033089,CHEMBL3607541,CHEMBL1261450,CHEMBL4481758,CHEMBL3791472,CHEMBL948183,CHEMBL1810388,CHEMBL3755637,CHEMBL2045992,CHEMBL3227002,CHEMBL4195808,CHEMBL4054845,CHEMBL2148626,CHEMBL2034394,CHEMBL3227234,CHEMBL1259359 550 | num_points: 1467 551 | activity_type: IC50 552 | min pchembl_value: 4.02 553 | max pchembl_value: 9.85 554 | median pchembl_value: 5.50 555 | driver: intake_rdkit.smiles.SmilesSource 556 | 557 | CHEMBL2039-2: 558 | description: "Target CHEMBL2039: Monoamine oxidase B" 559 | args: 560 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2039-2.IC50.csv.gz' 561 | smilesColumn: canonical_smiles 562 | metadata: 563 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2039/ 564 | source: ChEMBL_32 565 | target_organism: Homo sapiens 566 | assays_included: CHEMBL4042091,CHEMBL3396577,CHEMBL3772179,CHEMBL4812791,CHEMBL3737575,CHEMBL3614599,CHEMBL1005558,CHEMBL4274279,CHEMBL1833523,CHEMBL4147093,CHEMBL2060937,CHEMBL2394315,CHEMBL2034449,CHEMBL3095874,CHEMBL4141657,CHEMBL4686672,CHEMBL3418558,CHEMBL4138673,CHEMBL1217544,CHEMBL4192761,CHEMBL965567,CHEMBL4138636,CHEMBL3606166,CHEMBL909462,CHEMBL3707812,CHEMBL4048104,CHEMBL3396572,CHEMBL3863357,CHEMBL4262784,CHEMBL4182524,CHEMBL4813510,CHEMBL3745316,CHEMBL2317359,CHEMBL4354761,CHEMBL4816020,CHEMBL3858835 567 | num_points: 1005 568 | activity_type: IC50 569 | min pchembl_value: 4.01 570 | max pchembl_value: 9.46 571 | median pchembl_value: 5.81 572 | driver: intake_rdkit.smiles.SmilesSource 573 | 574 | CHEMBL4235-3: 575 | description: "Target CHEMBL4235: 11-beta-hydroxysteroid dehydrogenase 1" 576 | args: 577 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4235-3.IC50.csv.gz' 578 | smilesColumn: canonical_smiles 579 | metadata: 580 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4235/ 581 | source: ChEMBL_32 582 | target_organism: Homo sapiens 583 | assays_included: CHEMBL3291633,CHEMBL3404742,CHEMBL1118158,CHEMBL1105684,CHEMBL902363,CHEMBL909897,CHEMBL886924,CHEMBL2038006,CHEMBL3395231,CHEMBL2162049,CHEMBL1804458,CHEMBL4681492,CHEMBL1913237 584 | num_points: 379 585 | activity_type: IC50 586 | min pchembl_value: 4.19 587 | max pchembl_value: 10.52 588 | median pchembl_value: 6.98 589 | driver: intake_rdkit.smiles.SmilesSource 590 | 591 | CHEMBL2971-1: 592 | description: "Target CHEMBL2971: Tyrosine-protein kinase JAK2" 593 | args: 594 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2971-1.IC50.csv.gz' 595 | smilesColumn: canonical_smiles 596 | metadata: 597 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2971/ 598 | source: ChEMBL_32 599 | target_organism: Homo sapiens 600 | assays_included: CHEMBL4261266,CHEMBL5038796,CHEMBL2378515,CHEMBL1926252,CHEMBL4612622,CHEMBL4481929,CHEMBL5041943,CHEMBL3374010,CHEMBL3707926,CHEMBL4268221,CHEMBL4341343,CHEMBL3707801,CHEMBL4628503,CHEMBL3374493,CHEMBL908418,CHEMBL3705799,CHEMBL3706008,CHEMBL3594576,CHEMBL4825783,CHEMBL4347596,CHEMBL3239499,CHEMBL3404501,CHEMBL4713240,CHEMBL3377596,CHEMBL3705391,CHEMBL1102456 601 | num_points: 802 602 | activity_type: IC50 603 | min pchembl_value: 4.12 604 | max pchembl_value: 9.77 605 | median pchembl_value: 7.23 606 | driver: intake_rdkit.smiles.SmilesSource 607 | 608 | CHEMBL260-2: 609 | description: "Target CHEMBL260: MAP kinase p38 alpha" 610 | args: 611 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL260-2.IC50.csv.gz' 612 | smilesColumn: canonical_smiles 613 | metadata: 614 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL260/ 615 | source: ChEMBL_32 616 | target_organism: Homo sapiens 617 | assays_included: CHEMBL4220319,CHEMBL1013160,CHEMBL3268789,CHEMBL1811277,CHEMBL904269,CHEMBL2405979,CHEMBL4003428,CHEMBL4324174,CHEMBL4689220 618 | num_points: 288 619 | activity_type: IC50 620 | min pchembl_value: 4.80 621 | max pchembl_value: 9.70 622 | median pchembl_value: 7.00 623 | driver: intake_rdkit.smiles.SmilesSource 624 | 625 | CHEMBL240-2: 626 | description: "Target CHEMBL240: HERG" 627 | args: 628 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL240-2.IC50.csv.gz' 629 | smilesColumn: canonical_smiles 630 | metadata: 631 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL240/ 632 | source: ChEMBL_32 633 | target_organism: Homo sapiens 634 | assays_included: CHEMBL4004312,CHEMBL1831617,CHEMBL4030012,CHEMBL3611641,CHEMBL2216324,CHEMBL914755,CHEMBL2033832,CHEMBL2160723,CHEMBL3776609,CHEMBL1764797,CHEMBL3615683,CHEMBL1061548,CHEMBL4028623,CHEMBL3096732,CHEMBL3855279,CHEMBL984535,CHEMBL3797009,CHEMBL1837909,CHEMBL1056550,CHEMBL1105740,CHEMBL2330781 635 | num_points: 670 636 | activity_type: IC50 637 | min pchembl_value: 4.05 638 | max pchembl_value: 8.82 639 | median pchembl_value: 5.54 640 | driver: intake_rdkit.smiles.SmilesSource 641 | 642 | CHEMBL4235-4: 643 | description: "Target CHEMBL4235: 11-beta-hydroxysteroid dehydrogenase 1" 644 | args: 645 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4235-4.IC50.csv.gz' 646 | smilesColumn: canonical_smiles 647 | metadata: 648 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4235/ 649 | source: ChEMBL_32 650 | target_organism: Homo sapiens 651 | assays_included: CHEMBL887782,CHEMBL1831796,CHEMBL1647079,CHEMBL1052405,CHEMBL1013098,CHEMBL1013588,CHEMBL900940,CHEMBL1073437 652 | num_points: 243 653 | activity_type: IC50 654 | min pchembl_value: 4.00 655 | max pchembl_value: 9.30 656 | median pchembl_value: 7.52 657 | driver: intake_rdkit.smiles.SmilesSource 658 | 659 | CHEMBL3229-1: 660 | description: "Target CHEMBL3229: Anandamide amidohydrolase" 661 | args: 662 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3229-1.IC50.csv.gz' 663 | smilesColumn: canonical_smiles 664 | metadata: 665 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3229/ 666 | source: ChEMBL_32 667 | target_organism: Rattus norvegicus 668 | assays_included: CHEMBL4371948,CHEMBL4139748,CHEMBL949088,CHEMBL1066440,CHEMBL1831759,CHEMBL970754,CHEMBL3771523,CHEMBL1022293,CHEMBL902588 669 | num_points: 239 670 | activity_type: IC50 671 | min pchembl_value: 4.22 672 | max pchembl_value: 9.48 673 | median pchembl_value: 6.48 674 | driver: intake_rdkit.smiles.SmilesSource 675 | 676 | CHEMBL284-2: 677 | description: "Target CHEMBL284: Dipeptidyl peptidase IV" 678 | args: 679 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL284-2.IC50.csv.gz' 680 | smilesColumn: canonical_smiles 681 | metadata: 682 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL284/ 683 | source: ChEMBL_32 684 | target_organism: Homo sapiens 685 | assays_included: CHEMBL2091655,CHEMBL1039009,CHEMBL4036397,CHEMBL999374,CHEMBL3241352,CHEMBL933456,CHEMBL3370155,CHEMBL3096171 686 | num_points: 229 687 | activity_type: IC50 688 | min pchembl_value: 4.30 689 | max pchembl_value: 9.68 690 | median pchembl_value: 7.14 691 | driver: intake_rdkit.smiles.SmilesSource 692 | 693 | CHEMBL4685-1: 694 | description: "Target CHEMBL4685: Indoleamine 2,3-dioxygenase" 695 | args: 696 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4685-1.IC50.csv.gz' 697 | smilesColumn: canonical_smiles 698 | metadata: 699 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4685/ 700 | source: ChEMBL_32 701 | target_organism: Homo sapiens 702 | assays_included: CHEMBL4381946,CHEMBL5043722,CHEMBL4145006,CHEMBL3767626,CHEMBL4262881,CHEMBL4329405,CHEMBL4367261,CHEMBL4274901,CHEMBL935410,CHEMBL4236677,CHEMBL4628286,CHEMBL4058731,CHEMBL4358451,CHEMBL4684572,CHEMBL4717711,CHEMBL4709780,CHEMBL1670748,CHEMBL4682949 703 | num_points: 568 704 | activity_type: IC50 705 | min pchembl_value: 4.00 706 | max pchembl_value: 8.60 707 | median pchembl_value: 6.20 708 | driver: intake_rdkit.smiles.SmilesSource 709 | 710 | CHEMBL222-1: 711 | description: "Target CHEMBL222: Norepinephrine transporter" 712 | args: 713 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL222-1.IC50.csv.gz' 714 | smilesColumn: canonical_smiles 715 | metadata: 716 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL222/ 717 | source: ChEMBL_32 718 | target_organism: Homo sapiens 719 | assays_included: CHEMBL1831835,CHEMBL1120740,CHEMBL966882,CHEMBL1101480,CHEMBL1020016,CHEMBL1072383,CHEMBL1044082,CHEMBL1055024 720 | num_points: 214 721 | activity_type: IC50 722 | min pchembl_value: 5.37 723 | max pchembl_value: 8.96 724 | median pchembl_value: 7.42 725 | driver: intake_rdkit.smiles.SmilesSource 726 | 727 | CHEMBL3229-2: 728 | description: "Target CHEMBL3229: Anandamide amidohydrolase" 729 | args: 730 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3229-2.IC50.csv.gz' 731 | smilesColumn: canonical_smiles 732 | metadata: 733 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3229/ 734 | source: ChEMBL_32 735 | target_organism: Rattus norvegicus 736 | assays_included: CHEMBL1954238,CHEMBL2211372,CHEMBL1763765,CHEMBL3123528,CHEMBL978248,CHEMBL3117157,CHEMBL3705650,CHEMBL4728111 737 | num_points: 309 738 | activity_type: IC50 739 | min pchembl_value: 4.16 740 | max pchembl_value: 9.15 741 | median pchembl_value: 6.64 742 | driver: intake_rdkit.smiles.SmilesSource 743 | 744 | CHEMBL3717-1: 745 | description: "Target CHEMBL3717: Hepatocyte growth factor receptor" 746 | args: 747 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3717-1.IC50.csv.gz' 748 | smilesColumn: canonical_smiles 749 | metadata: 750 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3717/ 751 | source: ChEMBL_32 752 | target_organism: Homo sapiens 753 | assays_included: CHEMBL3389844,CHEMBL3705294,CHEMBL4686593,CHEMBL2390327,CHEMBL2421441,CHEMBL4840576,CHEMBL4685514,CHEMBL3292047,CHEMBL2406637,CHEMBL3404455,CHEMBL3583343,CHEMBL4021199,CHEMBL3792084,CHEMBL3594710,CHEMBL1029826,CHEMBL4838187,CHEMBL3706358,CHEMBL2447158,CHEMBL4426782,CHEMBL3118144,CHEMBL4686381,CHEMBL2327588,CHEMBL2379920,CHEMBL4432475,CHEMBL3801041,CHEMBL4034156,CHEMBL3396121,CHEMBL4774498,CHEMBL3420280,CHEMBL1062250,CHEMBL3364271,CHEMBL4342006,CHEMBL3226601,CHEMBL3778974,CHEMBL3705316,CHEMBL1803461,CHEMBL3381417,CHEMBL4771042,CHEMBL4147636 754 | num_points: 1370 755 | activity_type: IC50 756 | min pchembl_value: 4.22 757 | max pchembl_value: 9.89 758 | median pchembl_value: 7.74 759 | driver: intake_rdkit.smiles.SmilesSource 760 | 761 | CHEMBL4235-2: 762 | description: "Target CHEMBL4235: 11-beta-hydroxysteroid dehydrogenase 1" 763 | args: 764 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4235-2.IC50.csv.gz' 765 | smilesColumn: canonical_smiles 766 | metadata: 767 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4235/ 768 | source: ChEMBL_32 769 | target_organism: Homo sapiens 770 | assays_included: CHEMBL2071773,CHEMBL3705551,CHEMBL1273473,CHEMBL3705891,CHEMBL3225153,CHEMBL3705158,CHEMBL1018625,CHEMBL4036189 771 | num_points: 252 772 | activity_type: IC50 773 | min pchembl_value: 4.89 774 | max pchembl_value: 10.00 775 | median pchembl_value: 8.28 776 | driver: intake_rdkit.smiles.SmilesSource 777 | 778 | CHEMBL2039-1: 779 | description: "Target CHEMBL2039: Monoamine oxidase B" 780 | args: 781 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2039-1.IC50.csv.gz' 782 | smilesColumn: canonical_smiles 783 | metadata: 784 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2039/ 785 | source: ChEMBL_32 786 | target_organism: Homo sapiens 787 | assays_included: CHEMBL1769015,CHEMBL3806786,CHEMBL1251644,CHEMBL2421086,CHEMBL2154471,CHEMBL4353634,CHEMBL4478104,CHEMBL1071596,CHEMBL964042,CHEMBL3223014,CHEMBL1246375,CHEMBL4233812,CHEMBL4711821,CHEMBL1833115 788 | num_points: 583 789 | activity_type: IC50 790 | min pchembl_value: 4.05 791 | max pchembl_value: 9.40 792 | median pchembl_value: 6.05 793 | driver: intake_rdkit.smiles.SmilesSource 794 | 795 | CHEMBL4685-2: 796 | description: "Target CHEMBL4685: Indoleamine 2,3-dioxygenase" 797 | args: 798 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4685-2.IC50.csv.gz' 799 | smilesColumn: canonical_smiles 800 | metadata: 801 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4685/ 802 | source: ChEMBL_32 803 | target_organism: Homo sapiens 804 | assays_included: CHEMBL3368210,CHEMBL1040013,CHEMBL2150124,CHEMBL4831827,CHEMBL3867377,CHEMBL4339113,CHEMBL4360761 805 | num_points: 217 806 | activity_type: IC50 807 | min pchembl_value: 4.05 808 | max pchembl_value: 8.55 809 | median pchembl_value: 6.39 810 | driver: intake_rdkit.smiles.SmilesSource 811 | 812 | CHEMBL1865-1: 813 | description: "Target CHEMBL1865: Histone deacetylase 6" 814 | args: 815 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1865-1.IC50.csv.gz' 816 | smilesColumn: canonical_smiles 817 | metadata: 818 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1865/ 819 | source: ChEMBL_32 820 | target_organism: Homo sapiens 821 | assays_included: CHEMBL5032351,CHEMBL2050419,CHEMBL4724379,CHEMBL3373387,CHEMBL4835059,CHEMBL3293471,CHEMBL3420277,CHEMBL1113906,CHEMBL3705864,CHEMBL3379481,CHEMBL5039302,CHEMBL3761212,CHEMBL3803864,CHEMBL4390356,CHEMBL4842875,CHEMBL2433169,CHEMBL4812286,CHEMBL2020396,CHEMBL3998874,CHEMBL4669386,CHEMBL3388096,CHEMBL4268223,CHEMBL5038797,CHEMBL5042562,CHEMBL3771760,CHEMBL4187413 822 | num_points: 719 823 | activity_type: IC50 824 | min pchembl_value: 4.31 825 | max pchembl_value: 10.00 826 | median pchembl_value: 7.01 827 | driver: intake_rdkit.smiles.SmilesSource 828 | 829 | CHEMBL5763-2: 830 | description: "Target CHEMBL5763: Cholinesterase" 831 | args: 832 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL5763-2.IC50.csv.gz' 833 | smilesColumn: canonical_smiles 834 | metadata: 835 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL5763/ 836 | source: ChEMBL_32 837 | target_organism: Equus caballus 838 | assays_included: CHEMBL4197232,CHEMBL3588476,CHEMBL3826560,CHEMBL3421031,CHEMBL4193443,CHEMBL3789710,CHEMBL3637272,CHEMBL2025881,CHEMBL2162681,CHEMBL3619984,CHEMBL4408391,CHEMBL3757702,CHEMBL4048076,CHEMBL3369133,CHEMBL2020731,CHEMBL2384301,CHEMBL4146837,CHEMBL2423526,CHEMBL1787217,CHEMBL3418414,CHEMBL1837220,CHEMBL4396590,CHEMBL3870526,CHEMBL1918527,CHEMBL5039422,CHEMBL3406577,CHEMBL4821425,CHEMBL4353563,CHEMBL4047917,CHEMBL1167960,CHEMBL1105649,CHEMBL3105939,CHEMBL3370620,CHEMBL2174185,CHEMBL2438751,CHEMBL2343851,CHEMBL3239160,CHEMBL3399312,CHEMBL4236742,CHEMBL3821436,CHEMBL4686682,CHEMBL4408523,CHEMBL3135527,CHEMBL1118313,CHEMBL2393907,CHEMBL3879335,CHEMBL2340790,CHEMBL3608118,CHEMBL3365680,CHEMBL2379021,CHEMBL3269114,CHEMBL4257759,CHEMBL4479286,CHEMBL2394392,CHEMBL3116520,CHEMBL4155445,CHEMBL2148330,CHEMBL4035438,CHEMBL4124583,CHEMBL4478127,CHEMBL4825145,CHEMBL3875273,CHEMBL2390137,CHEMBL1671575 839 | num_points: 1823 840 | activity_type: IC50 841 | min pchembl_value: 4.01 842 | max pchembl_value: 10.35 843 | median pchembl_value: 5.58 844 | driver: intake_rdkit.smiles.SmilesSource 845 | 846 | CHEMBL247-2: 847 | description: "Target CHEMBL247: Human immunodeficiency virus type 1 reverse transcriptase" 848 | args: 849 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL247-2.IC50.csv.gz' 850 | smilesColumn: canonical_smiles 851 | metadata: 852 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL247/ 853 | source: ChEMBL_32 854 | target_organism: Human immunodeficiency virus 1 855 | assays_included: CHEMBL3860145,CHEMBL1646374,CHEMBL3418915,CHEMBL4273398,CHEMBL4401323,CHEMBL3116999,CHEMBL4039498,CHEMBL3619838 856 | num_points: 220 857 | activity_type: IC50 858 | min pchembl_value: 4.00 859 | max pchembl_value: 8.12 860 | median pchembl_value: 5.98 861 | driver: intake_rdkit.smiles.SmilesSource 862 | 863 | CHEMBL2039-3: 864 | description: "Target CHEMBL2039: Monoamine oxidase B" 865 | args: 866 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2039-3.IC50.csv.gz' 867 | smilesColumn: canonical_smiles 868 | metadata: 869 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2039/ 870 | source: ChEMBL_32 871 | target_organism: Homo sapiens 872 | assays_included: CHEMBL4401962,CHEMBL2342563,CHEMBL4430985,CHEMBL4048089,CHEMBL4055294,CHEMBL3122614,CHEMBL4624277,CHEMBL1838814,CHEMBL2382555,CHEMBL4481780,CHEMBL3364094,CHEMBL4011737,CHEMBL4325517,CHEMBL3994352,CHEMBL4040840,CHEMBL4035444,CHEMBL4314265 873 | num_points: 484 874 | activity_type: IC50 875 | min pchembl_value: 3.40 876 | max pchembl_value: 9.64 877 | median pchembl_value: 6.26 878 | driver: intake_rdkit.smiles.SmilesSource 879 | 880 | CHEMBL5251-2: 881 | description: "Target CHEMBL5251: Tyrosine-protein kinase BTK" 882 | args: 883 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL5251-2.IC50.csv.gz' 884 | smilesColumn: canonical_smiles 885 | metadata: 886 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL5251/ 887 | source: ChEMBL_32 888 | target_organism: Homo sapiens 889 | assays_included: CHEMBL1918488,CHEMBL3270595,CHEMBL4360839,CHEMBL4414894,CHEMBL4350910,CHEMBL4727415 890 | num_points: 223 891 | activity_type: IC50 892 | min pchembl_value: 4.20 893 | max pchembl_value: 10.08 894 | median pchembl_value: 7.73 895 | driver: intake_rdkit.smiles.SmilesSource 896 | 897 | CHEMBL2971-2: 898 | description: "Target CHEMBL2971: Tyrosine-protein kinase JAK2" 899 | args: 900 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2971-2.IC50.csv.gz' 901 | smilesColumn: canonical_smiles 902 | metadata: 903 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2971/ 904 | source: ChEMBL_32 905 | target_organism: Homo sapiens 906 | assays_included: CHEMBL3802363,CHEMBL1936085,CHEMBL5047427,CHEMBL4478762,CHEMBL4236384,CHEMBL4402146,CHEMBL4812335,CHEMBL2067611 907 | num_points: 208 908 | activity_type: IC50 909 | min pchembl_value: 5.00 910 | max pchembl_value: 10.05 911 | median pchembl_value: 7.58 912 | driver: intake_rdkit.smiles.SmilesSource 913 | 914 | CHEMBL3130-1: 915 | description: "Target CHEMBL3130: PI3-kinase p110-delta subunit" 916 | args: 917 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3130-1.IC50.csv.gz' 918 | smilesColumn: canonical_smiles 919 | metadata: 920 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3130/ 921 | source: ChEMBL_32 922 | target_organism: Homo sapiens 923 | assays_included: CHEMBL3996844,CHEMBL4824997,CHEMBL3603394,CHEMBL3112127,CHEMBL3611489,CHEMBL4821970,CHEMBL2330619,CHEMBL4405141,CHEMBL5029284,CHEMBL3876605,CHEMBL4156827,CHEMBL3707605,CHEMBL4427866,CHEMBL3129533,CHEMBL4387673,CHEMBL2065219,CHEMBL4416685,CHEMBL4705408,CHEMBL3223609,CHEMBL4042388,CHEMBL4621798,CHEMBL4728121,CHEMBL4312769,CHEMBL3705837,CHEMBL3411218,CHEMBL4840758 924 | num_points: 987 925 | activity_type: IC50 926 | min pchembl_value: 4.00 927 | max pchembl_value: 10.32 928 | median pchembl_value: 7.60 929 | driver: intake_rdkit.smiles.SmilesSource 930 | 931 | CHEMBL2148-2: 932 | description: "Target CHEMBL2148: Tyrosine-protein kinase JAK3" 933 | args: 934 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL2148-2.IC50.csv.gz' 935 | smilesColumn: canonical_smiles 936 | metadata: 937 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL2148/ 938 | source: ChEMBL_32 939 | target_organism: Homo sapiens 940 | assays_included: CHEMBL2067181,CHEMBL4236382,CHEMBL4124177,CHEMBL4478763,CHEMBL4685309,CHEMBL4332969,CHEMBL4130923,CHEMBL4033004 941 | num_points: 207 942 | activity_type: IC50 943 | min pchembl_value: 5.25 944 | max pchembl_value: 9.47 945 | median pchembl_value: 6.86 946 | driver: intake_rdkit.smiles.SmilesSource 947 | 948 | CHEMBL5145-2: 949 | description: "Target CHEMBL5145: Serine/threonine-protein kinase B-raf" 950 | args: 951 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL5145-2.IC50.csv.gz' 952 | smilesColumn: canonical_smiles 953 | metadata: 954 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL5145/ 955 | source: ChEMBL_32 956 | target_organism: Homo sapiens 957 | assays_included: CHEMBL3615800,CHEMBL3816885,CHEMBL3802673,CHEMBL2073610,CHEMBL3240252,CHEMBL4050071,CHEMBL2438530 958 | num_points: 221 959 | activity_type: IC50 960 | min pchembl_value: 4.50 961 | max pchembl_value: 9.70 962 | median pchembl_value: 7.32 963 | driver: intake_rdkit.smiles.SmilesSource 964 | 965 | CHEMBL1163125-2: 966 | description: "Target CHEMBL1163125: Bromodomain-containing protein 4" 967 | args: 968 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1163125-2.IC50.csv.gz' 969 | smilesColumn: canonical_smiles 970 | metadata: 971 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1163125/ 972 | source: ChEMBL_32 973 | target_organism: Homo sapiens 974 | assays_included: CHEMBL2351097,CHEMBL4012419,CHEMBL4144034,CHEMBL4405043,CHEMBL4154870,CHEMBL4612475,CHEMBL4033128,CHEMBL4198470,CHEMBL4357123 975 | num_points: 286 976 | activity_type: IC50 977 | min pchembl_value: 4.16 978 | max pchembl_value: 9.00 979 | median pchembl_value: 6.53 980 | driver: intake_rdkit.smiles.SmilesSource 981 | 982 | CHEMBL1865-2: 983 | description: "Target CHEMBL1865: Histone deacetylase 6" 984 | args: 985 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1865-2.IC50.csv.gz' 986 | smilesColumn: canonical_smiles 987 | metadata: 988 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1865/ 989 | source: ChEMBL_32 990 | target_organism: Homo sapiens 991 | assays_included: CHEMBL4828678,CHEMBL5044663,CHEMBL4812485,CHEMBL4416947,CHEMBL2427136,CHEMBL4708169,CHEMBL3860994,CHEMBL3705877,CHEMBL4331290,CHEMBL4821490 992 | num_points: 351 993 | activity_type: IC50 994 | min pchembl_value: 4.90 995 | max pchembl_value: 9.05 996 | median pchembl_value: 6.73 997 | driver: intake_rdkit.smiles.SmilesSource 998 | 999 | CHEMBL1163125-1: 1000 | description: "Target CHEMBL1163125: Bromodomain-containing protein 4" 1001 | args: 1002 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1163125-1.IC50.csv.gz' 1003 | smilesColumn: canonical_smiles 1004 | metadata: 1005 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1163125/ 1006 | source: ChEMBL_32 1007 | target_organism: Homo sapiens 1008 | assays_included: CHEMBL4716982,CHEMBL5037307,CHEMBL3414207,CHEMBL3382829,CHEMBL5044553,CHEMBL4685258,CHEMBL4733659,CHEMBL2433591,CHEMBL4012513,CHEMBL4625971,CHEMBL4344635,CHEMBL3864390,CHEMBL4308744,CHEMBL4331530,CHEMBL3380069,CHEMBL4186386,CHEMBL4310223,CHEMBL4200424,CHEMBL4223756,CHEMBL2433086,CHEMBL3591776,CHEMBL4824072,CHEMBL4382969,CHEMBL3226597 1009 | num_points: 711 1010 | activity_type: IC50 1011 | min pchembl_value: 4.00 1012 | max pchembl_value: 8.92 1013 | median pchembl_value: 5.90 1014 | driver: intake_rdkit.smiles.SmilesSource 1015 | 1016 | CHEMBL1741186-1: 1017 | description: "Target CHEMBL1741186: Nuclear receptor ROR-gamma" 1018 | args: 1019 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1741186-1.IC50.csv.gz' 1020 | smilesColumn: canonical_smiles 1021 | metadata: 1022 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1741186/ 1023 | source: ChEMBL_32 1024 | target_organism: Homo sapiens 1025 | assays_included: CHEMBL4220523,CHEMBL3796417,CHEMBL4151884,CHEMBL4339285,CHEMBL3610010,CHEMBL3270932,CHEMBL3599133,CHEMBL4772592,CHEMBL4197717,CHEMBL3106087,CHEMBL4627808,CHEMBL4833083,CHEMBL3598804 1026 | num_points: 441 1027 | activity_type: IC50 1028 | min pchembl_value: 4.77 1029 | max pchembl_value: 8.89 1030 | median pchembl_value: 6.85 1031 | driver: intake_rdkit.smiles.SmilesSource 1032 | 1033 | CHEMBL5251-1: 1034 | description: "Target CHEMBL5251: Tyrosine-protein kinase BTK" 1035 | args: 1036 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL5251-1.IC50.csv.gz' 1037 | smilesColumn: canonical_smiles 1038 | metadata: 1039 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL5251/ 1040 | source: ChEMBL_32 1041 | target_organism: Homo sapiens 1042 | assays_included: CHEMBL3706082,CHEMBL3296229,CHEMBL4201925,CHEMBL4189646,CHEMBL4358487,CHEMBL3407032,CHEMBL3627421,CHEMBL4616764,CHEMBL5045465,CHEMBL4603779,CHEMBL4822448,CHEMBL3705848,CHEMBL3748501,CHEMBL5043203,CHEMBL3705416,CHEMBL3406073,CHEMBL3614375,CHEMBL3705288 1043 | num_points: 597 1044 | activity_type: IC50 1045 | min pchembl_value: 4.39 1046 | max pchembl_value: 10.15 1047 | median pchembl_value: 8.06 1048 | driver: intake_rdkit.smiles.SmilesSource 1049 | 1050 | CHEMBL5145-1: 1051 | description: "Target CHEMBL5145: Serine/threonine-protein kinase B-raf" 1052 | args: 1053 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL5145-1.IC50.csv.gz' 1054 | smilesColumn: canonical_smiles 1055 | metadata: 1056 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL5145/ 1057 | source: ChEMBL_32 1058 | target_organism: Homo sapiens 1059 | assays_included: CHEMBL3881301,CHEMBL3584220,CHEMBL4262904,CHEMBL3371771,CHEMBL5046400,CHEMBL4413913 1060 | num_points: 329 1061 | activity_type: IC50 1062 | min pchembl_value: 4.06 1063 | max pchembl_value: 10.15 1064 | median pchembl_value: 7.42 1065 | driver: intake_rdkit.smiles.SmilesSource 1066 | 1067 | CHEMBL1163125-3: 1068 | description: "Target CHEMBL1163125: Bromodomain-containing protein 4" 1069 | args: 1070 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1163125-3.IC50.csv.gz' 1071 | smilesColumn: canonical_smiles 1072 | metadata: 1073 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1163125/ 1074 | source: ChEMBL_32 1075 | target_organism: Homo sapiens 1076 | assays_included: CHEMBL3591211,CHEMBL4836630,CHEMBL4189284,CHEMBL4727044,CHEMBL4404018,CHEMBL3587158 1077 | num_points: 231 1078 | activity_type: IC50 1079 | min pchembl_value: 3.80 1080 | max pchembl_value: 8.30 1081 | median pchembl_value: 5.70 1082 | driver: intake_rdkit.smiles.SmilesSource 1083 | 1084 | CHEMBL1163125-4: 1085 | description: "Target CHEMBL1163125: Bromodomain-containing protein 4" 1086 | args: 1087 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1163125-4.IC50.csv.gz' 1088 | smilesColumn: canonical_smiles 1089 | metadata: 1090 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1163125/ 1091 | source: ChEMBL_32 1092 | target_organism: Homo sapiens 1093 | assays_included: CHEMBL4194886,CHEMBL4255966,CHEMBL4767044,CHEMBL4415481,CHEMBL4185405,CHEMBL4728473,CHEMBL4130829,CHEMBL3782657,CHEMBL4123151,CHEMBL4354443,CHEMBL4150992 1094 | num_points: 400 1095 | activity_type: IC50 1096 | min pchembl_value: 4.40 1097 | max pchembl_value: 8.82 1098 | median pchembl_value: 6.41 1099 | driver: intake_rdkit.smiles.SmilesSource 1100 | 1101 | CHEMBL1741186-2: 1102 | description: "Target CHEMBL1741186: Nuclear receptor ROR-gamma" 1103 | args: 1104 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1741186-2.IC50.csv.gz' 1105 | smilesColumn: canonical_smiles 1106 | metadata: 1107 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1741186/ 1108 | source: ChEMBL_32 1109 | target_organism: Homo sapiens 1110 | assays_included: CHEMBL4266710,CHEMBL4306826,CHEMBL4394430,CHEMBL4180674,CHEMBL4222778,CHEMBL4349913,CHEMBL4121349,CHEMBL4620706 1111 | num_points: 295 1112 | activity_type: IC50 1113 | min pchembl_value: 5.06 1114 | max pchembl_value: 9.43 1115 | median pchembl_value: 7.36 1116 | driver: intake_rdkit.smiles.SmilesSource 1117 | 1118 | CHEMBL1974-1: 1119 | description: "Target CHEMBL1974: Tyrosine-protein kinase receptor FLT3" 1120 | args: 1121 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL1974-1.IC50.csv.gz' 1122 | smilesColumn: canonical_smiles 1123 | metadata: 1124 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL1974/ 1125 | source: ChEMBL_32 1126 | target_organism: Homo sapiens 1127 | assays_included: CHEMBL4353138,CHEMBL4836766,CHEMBL4315097,CHEMBL5054520 1128 | num_points: 203 1129 | activity_type: IC50 1130 | min pchembl_value: 4.90 1131 | max pchembl_value: 9.48 1132 | median pchembl_value: 6.39 1133 | driver: intake_rdkit.smiles.SmilesSource 1134 | 1135 | CHEMBL5763-1: 1136 | description: "Target CHEMBL5763: Cholinesterase" 1137 | args: 1138 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL5763-1.IC50.csv.gz' 1139 | smilesColumn: canonical_smiles 1140 | metadata: 1141 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL5763/ 1142 | source: ChEMBL_32 1143 | target_organism: Equus caballus 1144 | assays_included: CHEMBL5031443,CHEMBL4811144,CHEMBL4709936,CHEMBL4708126,CHEMBL4844511,CHEMBL4832641,CHEMBL4831103 1145 | num_points: 223 1146 | activity_type: IC50 1147 | min pchembl_value: 4.74 1148 | max pchembl_value: 8.70 1149 | median pchembl_value: 5.91 1150 | driver: intake_rdkit.smiles.SmilesSource 1151 | 1152 | -------------------------------------------------------------------------------- /datasets/Ki_datasets.yaml: -------------------------------------------------------------------------------- 1 | metadata: 2 | version: 1 3 | creator: 4 | name: greg landrum 5 | email: glandrum@ethz.ch 6 | 7 | summary: | 8 | Collection of Ki datasets with pchembl_values for bioactivity prediction. 9 | 10 | Each row includes the reported value. Only values without data_validity_comments are included 11 | 12 | sources: 13 | CHEMBL234-3: 14 | description: "Target CHEMBL234: Dopamine D3 receptor" 15 | args: 16 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL234-3.Ki.csv.gz' 17 | smilesColumn: canonical_smiles 18 | metadata: 19 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL234/ 20 | source: ChEMBL_32 21 | target_organism: Homo sapiens 22 | assays_included: CHEMBL3705361,CHEMBL3707598,CHEMBL3707832 23 | num_points: 260 24 | activity_type: Ki 25 | min pchembl_value: 6.84 26 | max pchembl_value: 9.17 27 | median pchembl_value: 8.36 28 | driver: intake_rdkit.smiles.SmilesSource 29 | 30 | CHEMBL224-3: 31 | description: "Target CHEMBL224: Serotonin 2a (5-HT2a) receptor" 32 | args: 33 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL224-3.Ki.csv.gz' 34 | smilesColumn: canonical_smiles 35 | metadata: 36 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL224/ 37 | source: ChEMBL_32 38 | target_organism: Homo sapiens 39 | assays_included: CHEMBL3707798,CHEMBL3707859,CHEMBL3707804,CHEMBL4137913 40 | num_points: 285 41 | activity_type: Ki 42 | min pchembl_value: 5.26 43 | max pchembl_value: 8.69 44 | median pchembl_value: 7.70 45 | driver: intake_rdkit.smiles.SmilesSource 46 | 47 | CHEMBL217-4: 48 | description: "Target CHEMBL217: Dopamine D2 receptor" 49 | args: 50 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL217-4.Ki.csv.gz' 51 | smilesColumn: canonical_smiles 52 | metadata: 53 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL217/ 54 | source: ChEMBL_32 55 | target_organism: Homo sapiens 56 | assays_included: CHEMBL3705383,CHEMBL3707837,CHEMBL3706129 57 | num_points: 257 58 | activity_type: Ki 59 | min pchembl_value: 5.32 60 | max pchembl_value: 7.82 61 | median pchembl_value: 6.87 62 | driver: intake_rdkit.smiles.SmilesSource 63 | 64 | CHEMBL218-1: 65 | description: "Target CHEMBL218: Cannabinoid CB1 receptor" 66 | args: 67 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL218-1.Ki.csv.gz' 68 | smilesColumn: canonical_smiles 69 | metadata: 70 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL218/ 71 | source: ChEMBL_32 72 | target_organism: Homo sapiens 73 | assays_included: CHEMBL896457,CHEMBL3070221,CHEMBL1030615,CHEMBL4432232,CHEMBL2329722,CHEMBL924301,CHEMBL871146,CHEMBL1070892,CHEMBL839538,CHEMBL895425,CHEMBL1670560,CHEMBL887035,CHEMBL863907 74 | num_points: 454 75 | activity_type: Ki 76 | min pchembl_value: 4.00 77 | max pchembl_value: 9.30 78 | median pchembl_value: 6.50 79 | driver: intake_rdkit.smiles.SmilesSource 80 | 81 | CHEMBL3155-1: 82 | description: "Target CHEMBL3155: Serotonin 7 (5-HT7) receptor" 83 | args: 84 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3155-1.Ki.csv.gz' 85 | smilesColumn: canonical_smiles 86 | metadata: 87 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3155/ 88 | source: ChEMBL_32 89 | target_organism: Homo sapiens 90 | assays_included: CHEMBL4313569,CHEMBL3768247,CHEMBL3365905,CHEMBL3297242,CHEMBL3404182,CHEMBL5046639 91 | num_points: 230 92 | activity_type: Ki 93 | min pchembl_value: 5.60 94 | max pchembl_value: 10.00 95 | median pchembl_value: 7.41 96 | driver: intake_rdkit.smiles.SmilesSource 97 | 98 | CHEMBL224-1: 99 | description: "Target CHEMBL224: Serotonin 2a (5-HT2a) receptor" 100 | args: 101 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL224-1.Ki.csv.gz' 102 | smilesColumn: canonical_smiles 103 | metadata: 104 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL224/ 105 | source: ChEMBL_32 106 | target_organism: Homo sapiens 107 | assays_included: CHEMBL4629188,CHEMBL4229834,CHEMBL3297243,CHEMBL3404597,CHEMBL5046637 108 | num_points: 202 109 | activity_type: Ki 110 | min pchembl_value: 4.47 111 | max pchembl_value: 9.61 112 | median pchembl_value: 7.89 113 | driver: intake_rdkit.smiles.SmilesSource 114 | 115 | CHEMBL3371-3: 116 | description: "Target CHEMBL3371: Serotonin 6 (5-HT6) receptor" 117 | args: 118 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3371-3.Ki.csv.gz' 119 | smilesColumn: canonical_smiles 120 | metadata: 121 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3371/ 122 | source: ChEMBL_32 123 | target_organism: Homo sapiens 124 | assays_included: CHEMBL4366762,CHEMBL4394033,CHEMBL3240451,CHEMBL886472,CHEMBL1785483,CHEMBL4819274,CHEMBL3404595,CHEMBL2166665,CHEMBL3297241,CHEMBL3804531,CHEMBL903347,CHEMBL4009037,CHEMBL4354014,CHEMBL826384,CHEMBL4629189,CHEMBL927702,CHEMBL2211856,CHEMBL2162845,CHEMBL3413540,CHEMBL4229835,CHEMBL4316411,CHEMBL4146371,CHEMBL4426351,CHEMBL4711035,CHEMBL3857973 125 | num_points: 899 126 | activity_type: Ki 127 | min pchembl_value: 4.54 128 | max pchembl_value: 10.20 129 | median pchembl_value: 7.21 130 | driver: intake_rdkit.smiles.SmilesSource 131 | 132 | CHEMBL255-1: 133 | description: "Target CHEMBL255: Adenosine A2b receptor" 134 | args: 135 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL255-1.Ki.csv.gz' 136 | smilesColumn: canonical_smiles 137 | metadata: 138 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL255/ 139 | source: ChEMBL_32 140 | target_organism: Homo sapiens 141 | assays_included: CHEMBL1679071,CHEMBL1023664,CHEMBL870844,CHEMBL4619444,CHEMBL1959507,CHEMBL1069172,CHEMBL3097419,CHEMBL871361,CHEMBL3791369,CHEMBL939997,CHEMBL933586,CHEMBL3995074,CHEMBL1036747,CHEMBL1102041,CHEMBL946043,CHEMBL4416089,CHEMBL4021342 142 | num_points: 637 143 | activity_type: Ki 144 | min pchembl_value: 5.04 145 | max pchembl_value: 9.22 146 | median pchembl_value: 7.58 147 | driver: intake_rdkit.smiles.SmilesSource 148 | 149 | CHEMBL3155-2: 150 | description: "Target CHEMBL3155: Serotonin 7 (5-HT7) receptor" 151 | args: 152 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3155-2.Ki.csv.gz' 153 | smilesColumn: canonical_smiles 154 | metadata: 155 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3155/ 156 | source: ChEMBL_32 157 | target_organism: Homo sapiens 158 | assays_included: CHEMBL4629190,CHEMBL3744654,CHEMBL3414154,CHEMBL3870467,CHEMBL3240654,CHEMBL4770539,CHEMBL3241204,CHEMBL3762236,CHEMBL3404598,CHEMBL3270013,CHEMBL4229837,CHEMBL4617176,CHEMBL2162843,CHEMBL1920541,CHEMBL4772298,CHEMBL4201398,CHEMBL4828348,CHEMBL3857971,CHEMBL1072174,CHEMBL4394034,CHEMBL961641,CHEMBL3122547,CHEMBL4819276 159 | num_points: 728 160 | activity_type: Ki 161 | min pchembl_value: 4.41 162 | max pchembl_value: 9.66 163 | median pchembl_value: 7.14 164 | driver: intake_rdkit.smiles.SmilesSource 165 | 166 | CHEMBL264-1: 167 | description: "Target CHEMBL264: Histamine H3 receptor" 168 | args: 169 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL264-1.Ki.csv.gz' 170 | smilesColumn: canonical_smiles 171 | metadata: 172 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL264/ 173 | source: ChEMBL_32 174 | target_organism: Homo sapiens 175 | assays_included: CHEMBL890061,CHEMBL4821060,CHEMBL1036547,CHEMBL867233,CHEMBL3755089,CHEMBL2416135,CHEMBL1936233,CHEMBL897804,CHEMBL2154939,CHEMBL1120717,CHEMBL840208,CHEMBL886091,CHEMBL885433,CHEMBL1032753,CHEMBL1105767,CHEMBL881343,CHEMBL2051142,CHEMBL1260327,CHEMBL948189 176 | num_points: 624 177 | activity_type: Ki 178 | min pchembl_value: 4.49 179 | max pchembl_value: 10.30 180 | median pchembl_value: 8.17 181 | driver: intake_rdkit.smiles.SmilesSource 182 | 183 | CHEMBL226-1: 184 | description: "Target CHEMBL226: Adenosine A1 receptor" 185 | args: 186 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL226-1.Ki.csv.gz' 187 | smilesColumn: canonical_smiles 188 | metadata: 189 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL226/ 190 | source: ChEMBL_32 191 | target_organism: Homo sapiens 192 | assays_included: CHEMBL1175306,CHEMBL1292002,CHEMBL908372,CHEMBL4354235,CHEMBL3223904,CHEMBL1018641 193 | num_points: 210 194 | activity_type: Ki 195 | min pchembl_value: 4.75 196 | max pchembl_value: 8.70 197 | median pchembl_value: 6.24 198 | driver: intake_rdkit.smiles.SmilesSource 199 | 200 | CHEMBL244-1: 201 | description: "Target CHEMBL244: Coagulation factor X" 202 | args: 203 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL244-1.Ki.csv.gz' 204 | smilesColumn: canonical_smiles 205 | metadata: 206 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL244/ 207 | source: ChEMBL_32 208 | target_organism: Homo sapiens 209 | assays_included: CHEMBL868637,CHEMBL3705562,CHEMBL4314197,CHEMBL826326,CHEMBL3630477,CHEMBL2395225,CHEMBL885805,CHEMBL941667,CHEMBL891858,CHEMBL828792,CHEMBL3129589,CHEMBL3225089,CHEMBL1071977,CHEMBL884758,CHEMBL827136,CHEMBL863573,CHEMBL946423,CHEMBL868545,CHEMBL830302,CHEMBL933439,CHEMBL833645,CHEMBL918598,CHEMBL928849,CHEMBL1010168,CHEMBL2443898,CHEMBL859919,CHEMBL828910,CHEMBL889317,CHEMBL855824,CHEMBL898074,CHEMBL862916,CHEMBL927722,CHEMBL3116760,CHEMBL913626,CHEMBL900663,CHEMBL897883,CHEMBL930381,CHEMBL907291,CHEMBL1768188 210 | num_points: 1247 211 | activity_type: Ki 212 | min pchembl_value: 4.02 213 | max pchembl_value: 11.00 214 | median pchembl_value: 8.22 215 | driver: intake_rdkit.smiles.SmilesSource 216 | 217 | CHEMBL3371-1: 218 | description: "Target CHEMBL3371: Serotonin 6 (5-HT6) receptor" 219 | args: 220 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3371-1.Ki.csv.gz' 221 | smilesColumn: canonical_smiles 222 | metadata: 223 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3371/ 224 | source: ChEMBL_32 225 | target_organism: Homo sapiens 226 | assays_included: CHEMBL872163,CHEMBL829617,CHEMBL1647453,CHEMBL1033191,CHEMBL830434,CHEMBL884801,CHEMBL983864,CHEMBL829676,CHEMBL1286367,CHEMBL1647098,CHEMBL899100,CHEMBL1040173,CHEMBL1099713,CHEMBL897862 227 | num_points: 488 228 | activity_type: Ki 229 | min pchembl_value: 6.00 230 | max pchembl_value: 9.62 231 | median pchembl_value: 8.12 232 | driver: intake_rdkit.smiles.SmilesSource 233 | 234 | CHEMBL217-1: 235 | description: "Target CHEMBL217: Dopamine D2 receptor" 236 | args: 237 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL217-1.Ki.csv.gz' 238 | smilesColumn: canonical_smiles 239 | metadata: 240 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL217/ 241 | source: ChEMBL_32 242 | target_organism: Homo sapiens 243 | assays_included: CHEMBL3297244,CHEMBL5046640,CHEMBL3776608,CHEMBL3413541,CHEMBL3705539 244 | num_points: 279 245 | activity_type: Ki 246 | min pchembl_value: 5.14 247 | max pchembl_value: 9.05 248 | median pchembl_value: 7.10 249 | driver: intake_rdkit.smiles.SmilesSource 250 | 251 | CHEMBL259-1: 252 | description: "Target CHEMBL259: Melanocortin receptor 4" 253 | args: 254 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL259-1.Ki.csv.gz' 255 | smilesColumn: canonical_smiles 256 | metadata: 257 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL259/ 258 | source: ChEMBL_32 259 | target_organism: Homo sapiens 260 | assays_included: CHEMBL869276,CHEMBL899931,CHEMBL973312,CHEMBL828893,CHEMBL826380,CHEMBL828966,CHEMBL929031,CHEMBL947013,CHEMBL863666,CHEMBL829432,CHEMBL839716,CHEMBL1027398,CHEMBL928656,CHEMBL865536,CHEMBL871434,CHEMBL856320,CHEMBL923354,CHEMBL942952,CHEMBL860438 261 | num_points: 772 262 | activity_type: Ki 263 | min pchembl_value: 5.09 264 | max pchembl_value: 9.30 265 | median pchembl_value: 7.04 266 | driver: intake_rdkit.smiles.SmilesSource 267 | 268 | CHEMBL253-1: 269 | description: "Target CHEMBL253: Cannabinoid CB2 receptor" 270 | args: 271 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL253-1.Ki.csv.gz' 272 | smilesColumn: canonical_smiles 273 | metadata: 274 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL253/ 275 | source: ChEMBL_32 276 | target_organism: Homo sapiens 277 | assays_included: CHEMBL907004,CHEMBL2329721,CHEMBL854384,CHEMBL1071212,CHEMBL895424,CHEMBL884738,CHEMBL3411783,CHEMBL947739,CHEMBL828769,CHEMBL924302,CHEMBL953972,CHEMBL1030616,CHEMBL995594,CHEMBL921109,CHEMBL929251,CHEMBL896458,CHEMBL888169,CHEMBL1071855,CHEMBL1026911 278 | num_points: 750 279 | activity_type: Ki 280 | min pchembl_value: 4.70 281 | max pchembl_value: 10.72 282 | median pchembl_value: 7.48 283 | driver: intake_rdkit.smiles.SmilesSource 284 | 285 | CHEMBL251-3: 286 | description: "Target CHEMBL251: Adenosine A2a receptor" 287 | args: 288 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL251-3.Ki.csv.gz' 289 | smilesColumn: canonical_smiles 290 | metadata: 291 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL251/ 292 | source: ChEMBL_32 293 | target_organism: Homo sapiens 294 | assays_included: CHEMBL4354236,CHEMBL1021382,CHEMBL1679250,CHEMBL1073399,CHEMBL4012872 295 | num_points: 206 296 | activity_type: Ki 297 | min pchembl_value: 5.18 298 | max pchembl_value: 9.15 299 | median pchembl_value: 7.71 300 | driver: intake_rdkit.smiles.SmilesSource 301 | 302 | CHEMBL251-4: 303 | description: "Target CHEMBL251: Adenosine A2a receptor" 304 | args: 305 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL251-4.Ki.csv.gz' 306 | smilesColumn: canonical_smiles 307 | metadata: 308 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL251/ 309 | source: ChEMBL_32 310 | target_organism: Homo sapiens 311 | assays_included: CHEMBL3831117,CHEMBL948831,CHEMBL3802552,CHEMBL939996,CHEMBL1936135,CHEMBL3411600,CHEMBL3744102,CHEMBL918609,CHEMBL955116,CHEMBL3419484,CHEMBL3096086,CHEMBL2188179,CHEMBL3366212,CHEMBL4152681,CHEMBL4346833,CHEMBL4333784,CHEMBL4275271,CHEMBL829833,CHEMBL3757837,CHEMBL3119409,CHEMBL917987,CHEMBL4322427 312 | num_points: 734 313 | activity_type: Ki 314 | min pchembl_value: 4.37 315 | max pchembl_value: 10.32 316 | median pchembl_value: 6.48 317 | driver: intake_rdkit.smiles.SmilesSource 318 | 319 | CHEMBL243-1: 320 | description: "Target CHEMBL243: Human immunodeficiency virus type 1 protease" 321 | args: 322 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL243-1.Ki.csv.gz' 323 | smilesColumn: canonical_smiles 324 | metadata: 325 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL243/ 326 | source: ChEMBL_32 327 | target_organism: Human immunodeficiency virus 1 328 | assays_included: CHEMBL768261,CHEMBL765177,CHEMBL829672,CHEMBL839752,CHEMBL764920,CHEMBL768120,CHEMBL769060,CHEMBL768259,CHEMBL763398,CHEMBL763323,CHEMBL879332,CHEMBL764919,CHEMBL763388,CHEMBL838839,CHEMBL763404,CHEMBL765171,CHEMBL769064,CHEMBL4837920,CHEMBL857519,CHEMBL763391,CHEMBL650169,CHEMBL763316,CHEMBL765640,CHEMBL764924,CHEMBL765178,CHEMBL866517,CHEMBL763324,CHEMBL690421,CHEMBL763310,CHEMBL769512 329 | num_points: 1011 330 | activity_type: Ki 331 | min pchembl_value: 4.07 332 | max pchembl_value: 11.00 333 | median pchembl_value: 8.42 334 | driver: intake_rdkit.smiles.SmilesSource 335 | 336 | CHEMBL226-2: 337 | description: "Target CHEMBL226: Adenosine A1 receptor" 338 | args: 339 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL226-2.Ki.csv.gz' 340 | smilesColumn: canonical_smiles 341 | metadata: 342 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL226/ 343 | source: ChEMBL_32 344 | target_organism: Homo sapiens 345 | assays_included: CHEMBL1117280,CHEMBL1764850,CHEMBL1036413,CHEMBL933564,CHEMBL933568,CHEMBL921474,CHEMBL3267349 346 | num_points: 235 347 | activity_type: Ki 348 | min pchembl_value: 4.35 349 | max pchembl_value: 8.70 350 | median pchembl_value: 6.33 351 | driver: intake_rdkit.smiles.SmilesSource 352 | 353 | CHEMBL237-1: 354 | description: "Target CHEMBL237: Kappa opioid receptor" 355 | args: 356 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL237-1.Ki.csv.gz' 357 | smilesColumn: canonical_smiles 358 | metadata: 359 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL237/ 360 | source: ChEMBL_32 361 | target_organism: Homo sapiens 362 | assays_included: CHEMBL4433510,CHEMBL1820178,CHEMBL888954,CHEMBL3599489,CHEMBL901090,CHEMBL923552,CHEMBL892113,CHEMBL4324691,CHEMBL3413015,CHEMBL2050633,CHEMBL2213839,CHEMBL886504,CHEMBL1769426,CHEMBL909852,CHEMBL1030624,CHEMBL1019878,CHEMBL1050690,CHEMBL4630063,CHEMBL2390777,CHEMBL2026571,CHEMBL2340175,CHEMBL910349,CHEMBL858981,CHEMBL950283 363 | num_points: 799 364 | activity_type: Ki 365 | min pchembl_value: 4.09 366 | max pchembl_value: 10.82 367 | median pchembl_value: 7.27 368 | driver: intake_rdkit.smiles.SmilesSource 369 | 370 | CHEMBL251-1: 371 | description: "Target CHEMBL251: Adenosine A2a receptor" 372 | args: 373 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL251-1.Ki.csv.gz' 374 | smilesColumn: canonical_smiles 375 | metadata: 376 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL251/ 377 | source: ChEMBL_32 378 | target_organism: Homo sapiens 379 | assays_included: CHEMBL921473,CHEMBL933567,CHEMBL1071493,CHEMBL1764851,CHEMBL933565,CHEMBL1036412 380 | num_points: 215 381 | activity_type: Ki 382 | min pchembl_value: 4.39 383 | max pchembl_value: 9.00 384 | median pchembl_value: 7.31 385 | driver: intake_rdkit.smiles.SmilesSource 386 | 387 | CHEMBL234-5: 388 | description: "Target CHEMBL234: Dopamine D3 receptor" 389 | args: 390 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL234-5.Ki.csv.gz' 391 | smilesColumn: canonical_smiles 392 | metadata: 393 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL234/ 394 | source: ChEMBL_32 395 | target_organism: Homo sapiens 396 | assays_included: CHEMBL1930839,CHEMBL1261461,CHEMBL1061434,CHEMBL3295082,CHEMBL905980,CHEMBL3762402,CHEMBL897620,CHEMBL4323480,CHEMBL912015,CHEMBL866801,CHEMBL4677469,CHEMBL840215,CHEMBL861745,CHEMBL3872756,CHEMBL1225822,CHEMBL3369123 397 | num_points: 476 398 | activity_type: Ki 399 | min pchembl_value: 4.17 400 | max pchembl_value: 10.54 401 | median pchembl_value: 7.55 402 | driver: intake_rdkit.smiles.SmilesSource 403 | 404 | CHEMBL233-1: 405 | description: "Target CHEMBL233: Mu opioid receptor" 406 | args: 407 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL233-1.Ki.csv.gz' 408 | smilesColumn: canonical_smiles 409 | metadata: 410 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL233/ 411 | source: ChEMBL_32 412 | target_organism: Homo sapiens 413 | assays_included: CHEMBL3089529,CHEMBL1009677,CHEMBL2050632,CHEMBL3412858,CHEMBL829062,CHEMBL858889,CHEMBL892114,CHEMBL4630061,CHEMBL3599488,CHEMBL1769429,CHEMBL1063067,CHEMBL1050689,CHEMBL2390779,CHEMBL1012095,CHEMBL966891,CHEMBL886505,CHEMBL888956,CHEMBL950282,CHEMBL909851,CHEMBL1030625,CHEMBL901089,CHEMBL1820179,CHEMBL1019876,CHEMBL940231 414 | num_points: 816 415 | activity_type: Ki 416 | min pchembl_value: 4.20 417 | max pchembl_value: 11.00 418 | median pchembl_value: 7.16 419 | driver: intake_rdkit.smiles.SmilesSource 420 | 421 | CHEMBL253-2: 422 | description: "Target CHEMBL253: Cannabinoid CB2 receptor" 423 | args: 424 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL253-2.Ki.csv.gz' 425 | smilesColumn: canonical_smiles 426 | metadata: 427 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL253/ 428 | source: ChEMBL_32 429 | target_organism: Homo sapiens 430 | assays_included: CHEMBL4327232,CHEMBL3866932,CHEMBL1837632,CHEMBL906559,CHEMBL3119423,CHEMBL3873274,CHEMBL4000263,CHEMBL2090509,CHEMBL3379966,CHEMBL2445749,CHEMBL1040875,CHEMBL4426137,CHEMBL4235197,CHEMBL3705645,CHEMBL931641,CHEMBL1049259,CHEMBL1926463,CHEMBL3706217,CHEMBL933207,CHEMBL1636582,CHEMBL2154766,CHEMBL2354094,CHEMBL3705595,CHEMBL1219438,CHEMBL1006412 431 | num_points: 969 432 | activity_type: Ki 433 | min pchembl_value: 4.98 434 | max pchembl_value: 10.07 435 | median pchembl_value: 7.51 436 | driver: intake_rdkit.smiles.SmilesSource 437 | 438 | CHEMBL217-3: 439 | description: "Target CHEMBL217: Dopamine D2 receptor" 440 | args: 441 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL217-3.Ki.csv.gz' 442 | smilesColumn: canonical_smiles 443 | metadata: 444 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL217/ 445 | source: ChEMBL_32 446 | target_organism: Homo sapiens 447 | assays_included: CHEMBL3292986,CHEMBL4822008,CHEMBL894519,CHEMBL838683,CHEMBL835389,CHEMBL862319,CHEMBL4137914,CHEMBL4671577,CHEMBL1944110,CHEMBL1044430,CHEMBL3073105,CHEMBL4821052,CHEMBL913685,CHEMBL889238,CHEMBL865866 448 | num_points: 472 449 | activity_type: Ki 450 | min pchembl_value: 4.27 451 | max pchembl_value: 9.72 452 | median pchembl_value: 6.96 453 | driver: intake_rdkit.smiles.SmilesSource 454 | 455 | CHEMBL256-1: 456 | description: "Target CHEMBL256: Adenosine A3 receptor" 457 | args: 458 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL256-1.Ki.csv.gz' 459 | smilesColumn: canonical_smiles 460 | metadata: 461 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL256/ 462 | source: ChEMBL_32 463 | target_organism: Homo sapiens 464 | assays_included: CHEMBL3757838,CHEMBL2155058,CHEMBL3411602,CHEMBL829680,CHEMBL867484,CHEMBL950995,CHEMBL2067496,CHEMBL1113575,CHEMBL840054,CHEMBL901020,CHEMBL2330944,CHEMBL2188178,CHEMBL1803409,CHEMBL840044,CHEMBL1068772,CHEMBL955671,CHEMBL1070693,CHEMBL1010663,CHEMBL923557,CHEMBL904114,CHEMBL1936206,CHEMBL4369167,CHEMBL933589,CHEMBL860157,CHEMBL1006578,CHEMBL3366213,CHEMBL2187068,CHEMBL3419489,CHEMBL917988,CHEMBL2073180,CHEMBL1011021,CHEMBL2174885,CHEMBL909840,CHEMBL1117076,CHEMBL1014571,CHEMBL1052922,CHEMBL2014402,CHEMBL894340,CHEMBL3831118,CHEMBL918611,CHEMBL1837541,CHEMBL3119407,CHEMBL865349,CHEMBL4333785,CHEMBL931047,CHEMBL3756027,CHEMBL1120797,CHEMBL1012734,CHEMBL4275273,CHEMBL863398,CHEMBL889816,CHEMBL4152683,CHEMBL4369927,CHEMBL3413616,CHEMBL4379762,CHEMBL871364 465 | num_points: 1656 466 | activity_type: Ki 467 | min pchembl_value: 4.00 468 | max pchembl_value: 11.00 469 | median pchembl_value: 7.26 470 | driver: intake_rdkit.smiles.SmilesSource 471 | 472 | CHEMBL217-6: 473 | description: "Target CHEMBL217: Dopamine D2 receptor" 474 | args: 475 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL217-6.Ki.csv.gz' 476 | smilesColumn: canonical_smiles 477 | metadata: 478 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL217/ 479 | source: ChEMBL_32 480 | target_organism: Homo sapiens 481 | assays_included: CHEMBL945767,CHEMBL3872755,CHEMBL3300162,CHEMBL872394,CHEMBL866799,CHEMBL872392,CHEMBL4677471,CHEMBL2169117,CHEMBL3801477,CHEMBL1930837,CHEMBL1261591,CHEMBL911524,CHEMBL3614290,CHEMBL1776016,CHEMBL1261460,CHEMBL1260558,CHEMBL3369121,CHEMBL1061433,CHEMBL2060138,CHEMBL4323478,CHEMBL3295080,CHEMBL870468,CHEMBL905981,CHEMBL2328745,CHEMBL3089794 482 | num_points: 779 483 | activity_type: Ki 484 | min pchembl_value: 4.07 485 | max pchembl_value: 10.24 486 | median pchembl_value: 7.46 487 | driver: intake_rdkit.smiles.SmilesSource 488 | 489 | CHEMBL224-2: 490 | description: "Target CHEMBL224: Serotonin 2a (5-HT2a) receptor" 491 | args: 492 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL224-2.Ki.csv.gz' 493 | smilesColumn: canonical_smiles 494 | metadata: 495 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL224/ 496 | source: ChEMBL_32 497 | target_organism: Homo sapiens 498 | assays_included: CHEMBL868582,CHEMBL1776018,CHEMBL3590934,CHEMBL1944114,CHEMBL4617358,CHEMBL4815623,CHEMBL3062282,CHEMBL3381716,CHEMBL895656,CHEMBL1260559,CHEMBL1961171,CHEMBL4821055 499 | num_points: 354 500 | activity_type: Ki 501 | min pchembl_value: 4.41 502 | max pchembl_value: 10.05 503 | median pchembl_value: 7.42 504 | driver: intake_rdkit.smiles.SmilesSource 505 | 506 | CHEMBL4153-2: 507 | description: "Target CHEMBL4153: Sigma-1 receptor" 508 | args: 509 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4153-2.Ki.csv.gz' 510 | smilesColumn: canonical_smiles 511 | metadata: 512 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4153/ 513 | source: ChEMBL_32 514 | target_organism: Cavia porcellus 515 | assays_included: CHEMBL4768235,CHEMBL3271546,CHEMBL1008807,CHEMBL4153370,CHEMBL1000140,CHEMBL5035602,CHEMBL2350909,CHEMBL4610805,CHEMBL1111777,CHEMBL961689,CHEMBL3773934,CHEMBL2412885,CHEMBL4044920,CHEMBL860170,CHEMBL3371720,CHEMBL1827955,CHEMBL3791697,CHEMBL1174684,CHEMBL2174238 516 | num_points: 604 517 | activity_type: Ki 518 | min pchembl_value: 4.07 519 | max pchembl_value: 10.52 520 | median pchembl_value: 7.41 521 | driver: intake_rdkit.smiles.SmilesSource 522 | 523 | CHEMBL226-3: 524 | description: "Target CHEMBL226: Adenosine A1 receptor" 525 | args: 526 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL226-3.Ki.csv.gz' 527 | smilesColumn: canonical_smiles 528 | metadata: 529 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL226/ 530 | source: ChEMBL_32 531 | target_organism: Homo sapiens 532 | assays_included: CHEMBL917986,CHEMBL1227963,CHEMBL829685,CHEMBL1037716,CHEMBL2188180,CHEMBL1664119,CHEMBL1117074,CHEMBL870845,CHEMBL1936134,CHEMBL841776,CHEMBL3744101,CHEMBL2187070,CHEMBL904111,CHEMBL3767376,CHEMBL3878177,CHEMBL4152680,CHEMBL3240796,CHEMBL3379783,CHEMBL4407526,CHEMBL863394,CHEMBL918607,CHEMBL3615756,CHEMBL2073178,CHEMBL4275270,CHEMBL3802551,CHEMBL1959505,CHEMBL935758,CHEMBL829615,CHEMBL933587,CHEMBL941041,CHEMBL894342,CHEMBL4333783,CHEMBL3757836,CHEMBL918669,CHEMBL3096082,CHEMBL3366211,CHEMBL871362,CHEMBL909304,CHEMBL1000453,CHEMBL901018,CHEMBL955115,CHEMBL3411599,CHEMBL4369920,CHEMBL2174889,CHEMBL922854 533 | num_points: 1310 534 | activity_type: Ki 535 | min pchembl_value: 4.27 536 | max pchembl_value: 9.82 537 | median pchembl_value: 6.69 538 | driver: intake_rdkit.smiles.SmilesSource 539 | 540 | CHEMBL3371-2: 541 | description: "Target CHEMBL3371: Serotonin 6 (5-HT6) receptor" 542 | args: 543 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3371-2.Ki.csv.gz' 544 | smilesColumn: canonical_smiles 545 | metadata: 546 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3371/ 547 | source: ChEMBL_32 548 | target_organism: Homo sapiens 549 | assays_included: CHEMBL838622,CHEMBL1953150,CHEMBL1118104,CHEMBL840097,CHEMBL994692,CHEMBL4735849,CHEMBL1952518 550 | num_points: 288 551 | activity_type: Ki 552 | min pchembl_value: 4.30 553 | max pchembl_value: 10.30 554 | median pchembl_value: 7.96 555 | driver: intake_rdkit.smiles.SmilesSource 556 | 557 | CHEMBL228-1: 558 | description: "Target CHEMBL228: Serotonin transporter" 559 | args: 560 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL228-1.Ki.csv.gz' 561 | smilesColumn: canonical_smiles 562 | metadata: 563 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL228/ 564 | source: ChEMBL_32 565 | target_organism: Homo sapiens 566 | assays_included: CHEMBL890060,CHEMBL855088,CHEMBL1819642,CHEMBL886090,CHEMBL885432,CHEMBL897803,CHEMBL853187,CHEMBL899542,CHEMBL884752,CHEMBL948190,CHEMBL886655 567 | num_points: 357 568 | activity_type: Ki 569 | min pchembl_value: 5.26 570 | max pchembl_value: 10.40 571 | median pchembl_value: 8.10 572 | driver: intake_rdkit.smiles.SmilesSource 573 | 574 | CHEMBL264-2: 575 | description: "Target CHEMBL264: Histamine H3 receptor" 576 | args: 577 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL264-2.Ki.csv.gz' 578 | smilesColumn: canonical_smiles 579 | metadata: 580 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL264/ 581 | source: ChEMBL_32 582 | target_organism: Homo sapiens 583 | assays_included: CHEMBL2378561,CHEMBL4233522,CHEMBL930579,CHEMBL1647755,CHEMBL1827031,CHEMBL3406945,CHEMBL1925206,CHEMBL4383937,CHEMBL2034348,CHEMBL1042325,CHEMBL4154392,CHEMBL1004592,CHEMBL1961126,CHEMBL2379705,CHEMBL1694495 584 | num_points: 448 585 | activity_type: Ki 586 | min pchembl_value: 4.73 587 | max pchembl_value: 9.77 588 | median pchembl_value: 7.24 589 | driver: intake_rdkit.smiles.SmilesSource 590 | 591 | CHEMBL344-1: 592 | description: "Target CHEMBL344: Melanin-concentrating hormone receptor 1" 593 | args: 594 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL344-1.Ki.csv.gz' 595 | smilesColumn: canonical_smiles 596 | metadata: 597 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL344/ 598 | source: ChEMBL_32 599 | target_organism: Homo sapiens 600 | assays_included: CHEMBL839584,CHEMBL892889,CHEMBL856548,CHEMBL829624,CHEMBL828790,CHEMBL865483,CHEMBL908038,CHEMBL856550,CHEMBL908629,CHEMBL869840 601 | num_points: 357 602 | activity_type: Ki 603 | min pchembl_value: 4.65 604 | max pchembl_value: 9.22 605 | median pchembl_value: 7.77 606 | driver: intake_rdkit.smiles.SmilesSource 607 | 608 | CHEMBL218-2: 609 | description: "Target CHEMBL218: Cannabinoid CB1 receptor" 610 | args: 611 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL218-2.Ki.csv.gz' 612 | smilesColumn: canonical_smiles 613 | metadata: 614 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL218/ 615 | source: ChEMBL_32 616 | target_organism: Homo sapiens 617 | assays_included: CHEMBL932400,CHEMBL3119424,CHEMBL4364974,CHEMBL1275185,CHEMBL2154764,CHEMBL4426136,CHEMBL3379965,CHEMBL1059680,CHEMBL1049258,CHEMBL1636581,CHEMBL859079,CHEMBL933206,CHEMBL4235196,CHEMBL2210669,CHEMBL1952464,CHEMBL931642,CHEMBL887658 618 | num_points: 562 619 | activity_type: Ki 620 | min pchembl_value: 5.13 621 | max pchembl_value: 9.70 622 | median pchembl_value: 7.25 623 | driver: intake_rdkit.smiles.SmilesSource 624 | 625 | CHEMBL214-3: 626 | description: "Target CHEMBL214: Serotonin 1a (5-HT1a) receptor" 627 | args: 628 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL214-3.Ki.csv.gz' 629 | smilesColumn: canonical_smiles 630 | metadata: 631 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL214/ 632 | source: ChEMBL_32 633 | target_organism: Homo sapiens 634 | assays_included: CHEMBL4625521,CHEMBL1048564,CHEMBL938538,CHEMBL1635435,CHEMBL1035839,CHEMBL864775,CHEMBL1013154,CHEMBL867695,CHEMBL4401060,CHEMBL3269843,CHEMBL984527,CHEMBL1047377 635 | num_points: 372 636 | activity_type: Ki 637 | min pchembl_value: 5.66 638 | max pchembl_value: 10.00 639 | median pchembl_value: 7.80 640 | driver: intake_rdkit.smiles.SmilesSource 641 | 642 | CHEMBL234-1: 643 | description: "Target CHEMBL234: Dopamine D3 receptor" 644 | args: 645 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL234-1.Ki.csv.gz' 646 | smilesColumn: canonical_smiles 647 | metadata: 648 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL234/ 649 | source: ChEMBL_32 650 | target_organism: Homo sapiens 651 | assays_included: CHEMBL1107667,CHEMBL1059863,CHEMBL1261448,CHEMBL1057874,CHEMBL895461,CHEMBL3855275 652 | num_points: 285 653 | activity_type: Ki 654 | min pchembl_value: 6.20 655 | max pchembl_value: 10.15 656 | median pchembl_value: 8.30 657 | driver: intake_rdkit.smiles.SmilesSource 658 | 659 | CHEMBL214-2: 660 | description: "Target CHEMBL214: Serotonin 1a (5-HT1a) receptor" 661 | args: 662 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL214-2.Ki.csv.gz' 663 | smilesColumn: canonical_smiles 664 | metadata: 665 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL214/ 666 | source: ChEMBL_32 667 | target_organism: Homo sapiens 668 | assays_included: CHEMBL4629187,CHEMBL4229836,CHEMBL4821472,CHEMBL4770540,CHEMBL3404596,CHEMBL870197,CHEMBL1034993,CHEMBL4368223,CHEMBL3857972,CHEMBL3872757,CHEMBL4394031,CHEMBL4201399,CHEMBL3762237,CHEMBL2162844,CHEMBL4772297,CHEMBL3240450,CHEMBL3414155,CHEMBL3241203,CHEMBL3744655,CHEMBL2215842 669 | num_points: 596 670 | activity_type: Ki 671 | min pchembl_value: 4.28 672 | max pchembl_value: 9.70 673 | median pchembl_value: 7.02 674 | driver: intake_rdkit.smiles.SmilesSource 675 | 676 | CHEMBL217-5: 677 | description: "Target CHEMBL217: Dopamine D2 receptor" 678 | args: 679 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL217-5.Ki.csv.gz' 680 | smilesColumn: canonical_smiles 681 | metadata: 682 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL217/ 683 | source: ChEMBL_32 684 | target_organism: Homo sapiens 685 | assays_included: CHEMBL2162846,CHEMBL2388819,CHEMBL3762401,CHEMBL897619,CHEMBL3374187,CHEMBL4429153,CHEMBL3265956,CHEMBL902495,CHEMBL4350893,CHEMBL4629186,CHEMBL1777183,CHEMBL3591124,CHEMBL3857974,CHEMBL1694505,CHEMBL3379351,CHEMBL863653,CHEMBL4229838,CHEMBL895648,CHEMBL3599873,CHEMBL4011211,CHEMBL1225816,CHEMBL1033058,CHEMBL1176478,CHEMBL4354013,CHEMBL4819277 686 | num_points: 699 687 | activity_type: Ki 688 | min pchembl_value: 4.56 689 | max pchembl_value: 10.01 690 | median pchembl_value: 7.08 691 | driver: intake_rdkit.smiles.SmilesSource 692 | 693 | CHEMBL234-2: 694 | description: "Target CHEMBL234: Dopamine D3 receptor" 695 | args: 696 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL234-2.Ki.csv.gz' 697 | smilesColumn: canonical_smiles 698 | metadata: 699 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL234/ 700 | source: ChEMBL_32 701 | target_organism: Homo sapiens 702 | assays_included: CHEMBL3292987,CHEMBL838684,CHEMBL862318,CHEMBL3381714,CHEMBL4406062,CHEMBL1044429,CHEMBL993533,CHEMBL938624,CHEMBL4822009,CHEMBL1944111,CHEMBL4815620,CHEMBL862890 703 | num_points: 379 704 | activity_type: Ki 705 | min pchembl_value: 4.61 706 | max pchembl_value: 9.92 707 | median pchembl_value: 7.41 708 | driver: intake_rdkit.smiles.SmilesSource 709 | 710 | CHEMBL261-1: 711 | description: "Target CHEMBL261: Carbonic anhydrase I" 712 | args: 713 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL261-1.Ki.csv.gz' 714 | smilesColumn: canonical_smiles 715 | metadata: 716 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL261/ 717 | source: ChEMBL_32 718 | target_organism: Homo sapiens 719 | assays_included: CHEMBL4733465,CHEMBL2424158,CHEMBL3366664,CHEMBL1167306,CHEMBL830383,CHEMBL4681875,CHEMBL3107032,CHEMBL3405431,CHEMBL830339,CHEMBL3407116,CHEMBL2341287,CHEMBL4427978,CHEMBL5040918,CHEMBL907133,CHEMBL925141,CHEMBL1815987,CHEMBL827065,CHEMBL4000257,CHEMBL2051271,CHEMBL5044098,CHEMBL3789754,CHEMBL3368595,CHEMBL938997,CHEMBL4391786,CHEMBL867415,CHEMBL1787521,CHEMBL4363547,CHEMBL976159,CHEMBL4313646,CHEMBL3782909,CHEMBL3748430,CHEMBL1038577,CHEMBL911284,CHEMBL4017665,CHEMBL3761242,CHEMBL3879545,CHEMBL993108,CHEMBL4145111,CHEMBL2025934,CHEMBL3270415,CHEMBL2049494,CHEMBL3269991,CHEMBL4231385,CHEMBL2380061,CHEMBL4152967,CHEMBL4189833,CHEMBL4156067,CHEMBL3395806,CHEMBL1785906,CHEMBL3424939,CHEMBL876374,CHEMBL1947440,CHEMBL875202,CHEMBL864357,CHEMBL5047317,CHEMBL4604308,CHEMBL828925,CHEMBL2406031,CHEMBL1762938,CHEMBL1015321,CHEMBL3296582,CHEMBL2429048,CHEMBL827891,CHEMBL2208799,CHEMBL3766367,CHEMBL3131405,CHEMBL2327205,CHEMBL3610377,CHEMBL2340417,CHEMBL3387072,CHEMBL4712466,CHEMBL876689,CHEMBL3377546,CHEMBL4363583,CHEMBL4136407,CHEMBL2415310,CHEMBL1948546,CHEMBL3993914,CHEMBL4616538,CHEMBL2384054,CHEMBL2340804,CHEMBL1837600,CHEMBL4683240,CHEMBL1645694,CHEMBL4812055,CHEMBL3877022,CHEMBL881703,CHEMBL1112519,CHEMBL4035750,CHEMBL4001625,CHEMBL3874973,CHEMBL4423247,CHEMBL3404498,CHEMBL839585,CHEMBL3595787,CHEMBL951055,CHEMBL1031353,CHEMBL4193588,CHEMBL4842708,CHEMBL1678662,CHEMBL4606700,CHEMBL3367565,CHEMBL4825836,CHEMBL3097255,CHEMBL4828869,CHEMBL3806791,CHEMBL3368141,CHEMBL3382961,CHEMBL1002983,CHEMBL4010463,CHEMBL1959870,CHEMBL828219,CHEMBL1272634,CHEMBL1961261,CHEMBL1063128,CHEMBL4010241,CHEMBL1815531,CHEMBL4402140,CHEMBL3607714,CHEMBL1693044,CHEMBL899813,CHEMBL827063,CHEMBL863823,CHEMBL4809952,CHEMBL4256841,CHEMBL3635732,CHEMBL2339501,CHEMBL1046597,CHEMBL3737169 720 | num_points: 3725 721 | activity_type: Ki 722 | min pchembl_value: 4.01 723 | max pchembl_value: 11.00 724 | median pchembl_value: 6.29 725 | driver: intake_rdkit.smiles.SmilesSource 726 | 727 | CHEMBL205-1: 728 | description: "Target CHEMBL205: Carbonic anhydrase II" 729 | args: 730 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL205-1.Ki.csv.gz' 731 | smilesColumn: canonical_smiles 732 | metadata: 733 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL205/ 734 | source: ChEMBL_32 735 | target_organism: Homo sapiens 736 | assays_included: CHEMBL4606701,CHEMBL3877023,CHEMBL828903,CHEMBL899814,CHEMBL925142,CHEMBL3874974,CHEMBL3761241,CHEMBL3395807,CHEMBL4156068,CHEMBL3107031,CHEMBL2049249,CHEMBL1646987,CHEMBL4136408,CHEMBL4189834,CHEMBL4809953,CHEMBL3607055,CHEMBL828777,CHEMBL3610378,CHEMBL3270416,CHEMBL4825837,CHEMBL4712467,CHEMBL2339500,CHEMBL2340803,CHEMBL5044099,CHEMBL2340416,CHEMBL4616539,CHEMBL911285,CHEMBL904078,CHEMBL3387073,CHEMBL2327206,CHEMBL5047315,CHEMBL3879546,CHEMBL4017666,CHEMBL3382962,CHEMBL912680,CHEMBL4363548,CHEMBL1837601,CHEMBL4402141,CHEMBL5041018,CHEMBL4152968,CHEMBL3748431,CHEMBL2406030,CHEMBL3782910,CHEMBL2051272,CHEMBL4406724,CHEMBL828821,CHEMBL1815532,CHEMBL4363584,CHEMBL3131404,CHEMBL3367566,CHEMBL1272635,CHEMBL3097256,CHEMBL4427979,CHEMBL4404278,CHEMBL951056,CHEMBL4627861,CHEMBL861559,CHEMBL4035751,CHEMBL828905,CHEMBL2424157,CHEMBL829640,CHEMBL1167307,CHEMBL4010242,CHEMBL993109,CHEMBL3761624,CHEMBL2208800,CHEMBL4193589,CHEMBL1002984,CHEMBL4010464,CHEMBL1948547,CHEMBL938998,CHEMBL2380060,CHEMBL1695108,CHEMBL3767548,CHEMBL863824,CHEMBL3122609,CHEMBL1063842,CHEMBL881704,CHEMBL3101213,CHEMBL1815988,CHEMBL2027661,CHEMBL3424940,CHEMBL3366665,CHEMBL1645695,CHEMBL4007127,CHEMBL4001626,CHEMBL1948410,CHEMBL3404499,CHEMBL2384053,CHEMBL1059274,CHEMBL3595788,CHEMBL4681876,CHEMBL3368142,CHEMBL4256842,CHEMBL3993915,CHEMBL3789755,CHEMBL4313647,CHEMBL3116665,CHEMBL867416,CHEMBL839012,CHEMBL1015322,CHEMBL3377547,CHEMBL4828870,CHEMBL2429047,CHEMBL4604309,CHEMBL4000258,CHEMBL827383,CHEMBL1112520,CHEMBL1762939,CHEMBL3368596,CHEMBL838677,CHEMBL3635733,CHEMBL3382410,CHEMBL4383813,CHEMBL3296583,CHEMBL4391787,CHEMBL862669,CHEMBL828932,CHEMBL976160,CHEMBL3269990,CHEMBL3806792,CHEMBL1038578,CHEMBL3405432,CHEMBL3407117,CHEMBL4812056,CHEMBL4733466,CHEMBL4145112,CHEMBL2049495,CHEMBL1787522,CHEMBL1046598,CHEMBL4683241,CHEMBL1031354,CHEMBL1959871,CHEMBL2415309,CHEMBL1693045,CHEMBL1785907,CHEMBL4273051,CHEMBL1678663,CHEMBL1947441,CHEMBL3766368,CHEMBL4842709,CHEMBL4231386,CHEMBL841779,CHEMBL4423248,CHEMBL907134 737 | num_points: 4194 738 | activity_type: Ki 739 | min pchembl_value: 4.00 740 | max pchembl_value: 11.00 741 | median pchembl_value: 7.34 742 | driver: intake_rdkit.smiles.SmilesSource 743 | 744 | CHEMBL3594-1: 745 | description: "Target CHEMBL3594: Carbonic anhydrase IX" 746 | args: 747 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3594-1.Ki.csv.gz' 748 | smilesColumn: canonical_smiles 749 | metadata: 750 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3594/ 751 | source: ChEMBL_32 752 | target_organism: Homo sapiens 753 | assays_included: CHEMBL4313649,CHEMBL827384,CHEMBL3608012,CHEMBL4193591,CHEMBL4812057,CHEMBL3760250,CHEMBL4733469,CHEMBL828778,CHEMBL828908,CHEMBL4383814,CHEMBL3382411,CHEMBL2340415,CHEMBL3387074,CHEMBL4686513,CHEMBL2329436,CHEMBL4402142,CHEMBL4739059,CHEMBL4809954,CHEMBL4256843,CHEMBL4231388,CHEMBL4152970,CHEMBL1167308,CHEMBL2340801,CHEMBL1693046,CHEMBL4273053,CHEMBL4712470,CHEMBL1815533,CHEMBL3382963,CHEMBL1112521,CHEMBL5047318,CHEMBL867417,CHEMBL3368143,CHEMBL829822,CHEMBL2050863,CHEMBL4313954,CHEMBL899815,CHEMBL3761625,CHEMBL4683242,CHEMBL5041019,CHEMBL4013792,CHEMBL2384052,CHEMBL951057,CHEMBL4316150,CHEMBL3762503,CHEMBL5044100,CHEMBL2415308,CHEMBL3130996,CHEMBL3107030,CHEMBL1272636,CHEMBL881705,CHEMBL976161,CHEMBL4147714,CHEMBL4007130,CHEMBL911286,CHEMBL4142947,CHEMBL2051273,CHEMBL1959872,CHEMBL4395424,CHEMBL3766369,CHEMBL4681878,CHEMBL3610379,CHEMBL2341284,CHEMBL3097254,CHEMBL904079,CHEMBL3595789,CHEMBL3368597,CHEMBL4145113,CHEMBL4363549,CHEMBL828906,CHEMBL2208801,CHEMBL4423249,CHEMBL2027662,CHEMBL4842711,CHEMBL4817246,CHEMBL907135,CHEMBL3296584,CHEMBL4379871,CHEMBL1031356,CHEMBL3806793,CHEMBL4189836,CHEMBL4606703,CHEMBL1837602,CHEMBL3635734,CHEMBL4010467,CHEMBL3131403,CHEMBL2339499,CHEMBL3405434,CHEMBL4726570,CHEMBL4017667,CHEMBL3129539,CHEMBL4684411,CHEMBL4265822,CHEMBL3424941,CHEMBL3122608,CHEMBL4156070,CHEMBL1044459,CHEMBL5040920,CHEMBL3389584 754 | num_points: 2622 755 | activity_type: Ki 756 | min pchembl_value: 4.10 757 | max pchembl_value: 10.05 758 | median pchembl_value: 7.33 759 | driver: intake_rdkit.smiles.SmilesSource 760 | 761 | CHEMBL3242-1: 762 | description: "Target CHEMBL3242: Carbonic anhydrase XII" 763 | args: 764 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL3242-1.Ki.csv.gz' 765 | smilesColumn: canonical_smiles 766 | metadata: 767 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL3242/ 768 | source: ChEMBL_32 769 | target_organism: Homo sapiens 770 | assays_included: CHEMBL2341283,CHEMBL4363550,CHEMBL4825839,CHEMBL4402143,CHEMBL4739060,CHEMBL3368144,CHEMBL3762504,CHEMBL4616541,CHEMBL4189837,CHEMBL2340800,CHEMBL3122607,CHEMBL3806794,CHEMBL3296585,CHEMBL2339498,CHEMBL828815,CHEMBL4683243,CHEMBL2208802,CHEMBL5040921,CHEMBL2384051,CHEMBL3382412,CHEMBL1837603,CHEMBL1112522,CHEMBL3631192,CHEMBL4726571,CHEMBL5041020,CHEMBL4265823,CHEMBL2051274,CHEMBL3131402,CHEMBL3097253,CHEMBL1009246,CHEMBL3405435,CHEMBL4147715,CHEMBL3382964,CHEMBL2415307,CHEMBL5044101,CHEMBL4142948,CHEMBL3368598,CHEMBL1693047,CHEMBL3610380,CHEMBL4809955,CHEMBL4627863,CHEMBL4383815,CHEMBL4313951,CHEMBL4423250,CHEMBL3635735,CHEMBL1167309,CHEMBL891443,CHEMBL881706,CHEMBL3595790,CHEMBL1044460,CHEMBL4612653,CHEMBL4010468,CHEMBL4684412,CHEMBL827186,CHEMBL4812058,CHEMBL4316151,CHEMBL3389585,CHEMBL2027663,CHEMBL1959873,CHEMBL2329435,CHEMBL4017668,CHEMBL4606704,CHEMBL3425068,CHEMBL3766370,CHEMBL3130995,CHEMBL3387075,CHEMBL4358275,CHEMBL3608013,CHEMBL3107029,CHEMBL839523,CHEMBL4379872,CHEMBL877449,CHEMBL1815534,CHEMBL4145114,CHEMBL3129538,CHEMBL3760251,CHEMBL3761626,CHEMBL4686514,CHEMBL3116663,CHEMBL4712471,CHEMBL4256844,CHEMBL4013793,CHEMBL4395425,CHEMBL3367485 771 | num_points: 2218 772 | activity_type: Ki 773 | min pchembl_value: 4.02 774 | max pchembl_value: 9.62 775 | median pchembl_value: 7.62 776 | driver: intake_rdkit.smiles.SmilesSource 777 | 778 | CHEMBL253-3: 779 | description: "Target CHEMBL253: Cannabinoid CB2 receptor" 780 | args: 781 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL253-3.Ki.csv.gz' 782 | smilesColumn: canonical_smiles 783 | metadata: 784 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL253/ 785 | source: ChEMBL_32 786 | target_organism: Homo sapiens 787 | assays_included: CHEMBL2169620,CHEMBL900693,CHEMBL3778963,CHEMBL1225455,CHEMBL3802220,CHEMBL2319554,CHEMBL4387104,CHEMBL1107821,CHEMBL3097433,CHEMBL829669,CHEMBL2383561,CHEMBL2339600,CHEMBL2210670,CHEMBL2187924,CHEMBL1647710,CHEMBL2183177 788 | num_points: 566 789 | activity_type: Ki 790 | min pchembl_value: 4.44 791 | max pchembl_value: 9.49 792 | median pchembl_value: 6.82 793 | driver: intake_rdkit.smiles.SmilesSource 794 | 795 | CHEMBL251-2: 796 | description: "Target CHEMBL251: Adenosine A2a receptor" 797 | args: 798 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL251-2.Ki.csv.gz' 799 | smilesColumn: canonical_smiles 800 | metadata: 801 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL251/ 802 | source: ChEMBL_32 803 | target_organism: Homo sapiens 804 | assays_included: CHEMBL4193729,CHEMBL1273565,CHEMBL3767375,CHEMBL829686,CHEMBL4003803,CHEMBL928986,CHEMBL861496,CHEMBL870846,CHEMBL1024667,CHEMBL1018640,CHEMBL1931869,CHEMBL939476,CHEMBL3705979,CHEMBL952340,CHEMBL922856,CHEMBL933588,CHEMBL1000455,CHEMBL2155056,CHEMBL4481772,CHEMBL987748,CHEMBL949247 805 | num_points: 629 806 | activity_type: Ki 807 | min pchembl_value: 4.09 808 | max pchembl_value: 9.72 809 | median pchembl_value: 7.34 810 | driver: intake_rdkit.smiles.SmilesSource 811 | 812 | CHEMBL218-3: 813 | description: "Target CHEMBL218: Cannabinoid CB1 receptor" 814 | args: 815 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL218-3.Ki.csv.gz' 816 | smilesColumn: canonical_smiles 817 | metadata: 818 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL218/ 819 | source: ChEMBL_32 820 | target_organism: Homo sapiens 821 | assays_included: CHEMBL3267751,CHEMBL1225453,CHEMBL829819,CHEMBL2319556,CHEMBL2187925,CHEMBL2339599,CHEMBL1040876,CHEMBL1804296,CHEMBL2169619,CHEMBL1101962,CHEMBL1107820,CHEMBL4387103 822 | num_points: 422 823 | activity_type: Ki 824 | min pchembl_value: 4.68 825 | max pchembl_value: 9.92 826 | median pchembl_value: 7.04 827 | driver: intake_rdkit.smiles.SmilesSource 828 | 829 | CHEMBL264-3: 830 | description: "Target CHEMBL264: Histamine H3 receptor" 831 | args: 832 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL264-3.Ki.csv.gz' 833 | smilesColumn: canonical_smiles 834 | metadata: 835 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL264/ 836 | source: ChEMBL_32 837 | target_organism: Homo sapiens 838 | assays_included: CHEMBL984563,CHEMBL886725,CHEMBL861819,CHEMBL1785144,CHEMBL1175767,CHEMBL1034549,CHEMBL1638845,CHEMBL886656,CHEMBL1936782,CHEMBL1275176,CHEMBL840219,CHEMBL1042247 839 | num_points: 344 840 | activity_type: Ki 841 | min pchembl_value: 4.70 842 | max pchembl_value: 9.68 843 | median pchembl_value: 8.04 844 | driver: intake_rdkit.smiles.SmilesSource 845 | 846 | CHEMBL344-2: 847 | description: "Target CHEMBL344: Melanin-concentrating hormone receptor 1" 848 | args: 849 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL344-2.Ki.csv.gz' 850 | smilesColumn: canonical_smiles 851 | metadata: 852 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL344/ 853 | source: ChEMBL_32 854 | target_organism: Homo sapiens 855 | assays_included: CHEMBL829854,CHEMBL869867,CHEMBL906920,CHEMBL3619839,CHEMBL1272819,CHEMBL886074,CHEMBL829988,CHEMBL886492,CHEMBL908624 856 | num_points: 400 857 | activity_type: Ki 858 | min pchembl_value: 5.03 859 | max pchembl_value: 9.40 860 | median pchembl_value: 7.01 861 | driver: intake_rdkit.smiles.SmilesSource 862 | 863 | CHEMBL217-2: 864 | description: "Target CHEMBL217: Dopamine D2 receptor" 865 | args: 866 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL217-2.Ki.csv.gz' 867 | smilesColumn: canonical_smiles 868 | metadata: 869 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL217/ 870 | source: ChEMBL_32 871 | target_organism: Homo sapiens 872 | assays_included: CHEMBL1261449,CHEMBL1059864,CHEMBL1107668,CHEMBL1057875,CHEMBL895462,CHEMBL1106075,CHEMBL3855280 873 | num_points: 245 874 | activity_type: Ki 875 | min pchembl_value: 5.20 876 | max pchembl_value: 9.20 877 | median pchembl_value: 6.60 878 | driver: intake_rdkit.smiles.SmilesSource 879 | 880 | CHEMBL234-4: 881 | description: "Target CHEMBL234: Dopamine D3 receptor" 882 | args: 883 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL234-4.Ki.csv.gz' 884 | smilesColumn: canonical_smiles 885 | metadata: 886 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL234/ 887 | source: ChEMBL_32 888 | target_organism: Homo sapiens 889 | assays_included: CHEMBL3374188,CHEMBL1033059,CHEMBL894567,CHEMBL4361372,CHEMBL961810,CHEMBL3599874,CHEMBL4011212,CHEMBL1694506,CHEMBL4397356,CHEMBL902494,CHEMBL3379350,CHEMBL1777179,CHEMBL4350892,CHEMBL3378139,CHEMBL2388818,CHEMBL3591125,CHEMBL4429154,CHEMBL1176479 890 | num_points: 509 891 | activity_type: Ki 892 | min pchembl_value: 4.14 893 | max pchembl_value: 9.93 894 | median pchembl_value: 7.74 895 | driver: intake_rdkit.smiles.SmilesSource 896 | 897 | CHEMBL313-1: 898 | description: "Target CHEMBL313: Serotonin transporter" 899 | args: 900 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL313-1.Ki.csv.gz' 901 | smilesColumn: canonical_smiles 902 | metadata: 903 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL313/ 904 | source: ChEMBL_32 905 | target_organism: Rattus norvegicus 906 | assays_included: CHEMBL886654,CHEMBL897802,CHEMBL829778,CHEMBL948191,CHEMBL3707683,CHEMBL1013151,CHEMBL885431,CHEMBL890059,CHEMBL886089 907 | num_points: 274 908 | activity_type: Ki 909 | min pchembl_value: 4.80 910 | max pchembl_value: 9.52 911 | median pchembl_value: 7.93 912 | driver: intake_rdkit.smiles.SmilesSource 913 | 914 | CHEMBL4153-1: 915 | description: "Target CHEMBL4153: Sigma-1 receptor" 916 | args: 917 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL4153-1.Ki.csv.gz' 918 | smilesColumn: canonical_smiles 919 | metadata: 920 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL4153/ 921 | source: ChEMBL_32 922 | target_organism: Cavia porcellus 923 | assays_included: CHEMBL1042781,CHEMBL2067311,CHEMBL915240,CHEMBL2340872,CHEMBL1292498,CHEMBL1833395,CHEMBL3997560 924 | num_points: 208 925 | activity_type: Ki 926 | min pchembl_value: 4.01 927 | max pchembl_value: 9.54 928 | median pchembl_value: 7.21 929 | driver: intake_rdkit.smiles.SmilesSource 930 | 931 | CHEMBL228-2: 932 | description: "Target CHEMBL228: Serotonin transporter" 933 | args: 934 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL228-2.Ki.csv.gz' 935 | smilesColumn: canonical_smiles 936 | metadata: 937 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL228/ 938 | source: ChEMBL_32 939 | target_organism: Homo sapiens 940 | assays_included: CHEMBL1047380,CHEMBL1031546,CHEMBL950333,CHEMBL2327303,CHEMBL1062480,CHEMBL1112301,CHEMBL985552,CHEMBL911121,CHEMBL4220992,CHEMBL1260568,CHEMBL931460,CHEMBL1120509,CHEMBL4314363,CHEMBL859238 941 | num_points: 419 942 | activity_type: Ki 943 | min pchembl_value: 4.19 944 | max pchembl_value: 9.39 945 | median pchembl_value: 6.64 946 | driver: intake_rdkit.smiles.SmilesSource 947 | 948 | CHEMBL214-1: 949 | description: "Target CHEMBL214: Serotonin 1a (5-HT1a) receptor" 950 | args: 951 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL214-1.Ki.csv.gz' 952 | smilesColumn: canonical_smiles 953 | metadata: 954 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL214/ 955 | source: ChEMBL_32 956 | target_organism: Homo sapiens 957 | assays_included: CHEMBL4815622,CHEMBL4821054,CHEMBL895655,CHEMBL616139,CHEMBL899647,CHEMBL1030618,CHEMBL3061735,CHEMBL954040,CHEMBL3381715,CHEMBL3387900,CHEMBL1944113,CHEMBL2037806,CHEMBL868481,CHEMBL944825,CHEMBL1645848 958 | num_points: 389 959 | activity_type: Ki 960 | min pchembl_value: 5.00 961 | max pchembl_value: 9.82 962 | median pchembl_value: 7.60 963 | driver: intake_rdkit.smiles.SmilesSource 964 | 965 | CHEMBL224-4: 966 | description: "Target CHEMBL224: Serotonin 2a (5-HT2a) receptor" 967 | args: 968 | filename: '{{ CATALOG_DIR }}/source_data/target_CHEMBL224-4.Ki.csv.gz' 969 | smilesColumn: canonical_smiles 970 | metadata: 971 | url: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL224/ 972 | source: ChEMBL_32 973 | target_organism: Homo sapiens 974 | assays_included: CHEMBL3610644,CHEMBL3406942,CHEMBL3872758,CHEMBL3614295,CHEMBL1176402,CHEMBL1074222,CHEMBL1219094,CHEMBL1118328 975 | num_points: 238 976 | activity_type: Ki 977 | min pchembl_value: 5.09 978 | max pchembl_value: 9.85 979 | median pchembl_value: 7.70 980 | driver: intake_rdkit.smiles.SmilesSource 981 | 982 | -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-3.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-3.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-4.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-4.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1163125-4.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1163125-4.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1741186-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1741186-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1741186-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1741186-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1741186-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1741186-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1741186-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1741186-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1865-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1865-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1865-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1865-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1865-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1865-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1865-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1865-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1974-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1974-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1974-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1974-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1974-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1974-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL1974-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL1974-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL203-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL203-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL203-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL203-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL203-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL203-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL203-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL203-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2039-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2039-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2039-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2039-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2039-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2039-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2039-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2039-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2039-3.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2039-3.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2039-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2039-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL205-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL205-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL206-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL206-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL206-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL206-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL214-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL214-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL214-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL214-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL214-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL214-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2148-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2148-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2148-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2148-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2148-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2148-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2148-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2148-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL217-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL217-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL217-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL217-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL217-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL217-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL217-4.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL217-4.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL217-5.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL217-5.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL217-6.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL217-6.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL218-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL218-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL218-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL218-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL218-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL218-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL220-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL220-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL220-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL220-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL222-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL222-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL222-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL222-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL222-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL222-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL222-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL222-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL224-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL224-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL224-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL224-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL224-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL224-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL224-4.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL224-4.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL226-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL226-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL226-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL226-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL226-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL226-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL228-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL228-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL228-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL228-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL228-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL228-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL228-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL228-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL233-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL233-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL234-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL234-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL234-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL234-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL234-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL234-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL234-4.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL234-4.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL234-5.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL234-5.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL237-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL237-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL240-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL240-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL240-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL240-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL240-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL240-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL240-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL240-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL240-3.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL240-3.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL240-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL240-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2409-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2409-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2409-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2409-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL243-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL243-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL243-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL243-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL244-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL244-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL247-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL247-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL247-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL247-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL247-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL247-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL247-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL247-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL251-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL251-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL251-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL251-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL251-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL251-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL251-4.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL251-4.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL253-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL253-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL253-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL253-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL253-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL253-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL255-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL255-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL256-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL256-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL259-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL259-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL260-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL260-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL260-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL260-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL260-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL260-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL260-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL260-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL261-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL261-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL262-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL262-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL262-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL262-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL264-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL264-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL264-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL264-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL264-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL264-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL279-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL279-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL279-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL279-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL284-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL284-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL284-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL284-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL284-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL284-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL284-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL284-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2971-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2971-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2971-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2971-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2971-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2971-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL2971-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL2971-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3105-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3105-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3105-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3105-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL313-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL313-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3130-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3130-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3130-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3130-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3155-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3155-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3155-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3155-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3229-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3229-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3229-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3229-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3229-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3229-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3229-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3229-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3242-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3242-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL325-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL325-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL325-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL325-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3267-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3267-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3267-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3267-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3371-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3371-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3371-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3371-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3371-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3371-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL344-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL344-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL344-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL344-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL344-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL344-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3471-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3471-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3471-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3471-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3594-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3594-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3717-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3717-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL3717-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL3717-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4005-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4005-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4005-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4005-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4015-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4015-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4015-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4015-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4015-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4015-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4015-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4015-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4078-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4078-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4078-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4078-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4153-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4153-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4153-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4153-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-3.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-3.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-3.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-3.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-4.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-4.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4235-4.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4235-4.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4296-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4296-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4296-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4296-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4685-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4685-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4685-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4685-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4685-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4685-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4685-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4685-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4794-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4794-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4794-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4794-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4794-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4794-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4794-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4794-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4822-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4822-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL4822-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL4822-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5145-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5145-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5145-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5145-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5145-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5145-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5145-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5145-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5251-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5251-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5251-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5251-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5251-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5251-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5251-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5251-2.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5763-1.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5763-1.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5763-1.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5763-1.Ki.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5763-2.IC50.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5763-2.IC50.csv.gz -------------------------------------------------------------------------------- /datasets/source_data/target_CHEMBL5763-2.Ki.csv.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/overlapping_assays/ad82d12bdc5a10b20e5a294c6be4478221339ac7/datasets/source_data/target_CHEMBL5763-2.Ki.csv.gz -------------------------------------------------------------------------------- /environment.yml: -------------------------------------------------------------------------------- 1 | name: py311_overlappingassays 2 | channels: 3 | - conda-forge 4 | dependencies: 5 | - python=3.11 6 | - rdkit 7 | - jupyter 8 | - scipy 9 | - scikit-learn 10 | - psycopg2 11 | - ipython-sql 12 | - matplotlib 13 | - sqlalchemy=1.4 14 | - pandas 15 | --------------------------------------------------------------------------------