Datasets:
Tasks:
Tabular Classification
Languages:
English
Size:
100K<n<1M
Tags:
chemistry
drug-discovery
virtual-screening
ligand-based
molecular-property-prediction
benchmark
License:
| target,name,chembl_id,class,pdb_code,raw_active_count,raw_inactive_count,cleaned_active_count,cleaned_inactive_count,topu_active_count,topu_inactive_count | |
| cp3a4,Cytochrome P450 3A4,CHEMBL340,Cytochrome P450,3nxu,3702,30526,3686,30235,154,6160 | |
| aa2ar,Adenosine A2a receptor,CHEMBL251,GPCR,3eml,5194,6237,5159,6212,127,5080 | |
| kcnh2,HERG,CHEMBL240,Ion channel,8zyq,7110,16267,7067,16086,352,14080 | |
| egfr,Epidermal growth factor receptor erbB1,CHEMBL203,Kinase,2rgp,7575,7645,7509,7582,153,6120 | |
| esr1,Estrogen receptor alpha,CHEMBL206,Nuclear Receptor,1sj0,3268,5813,3226,5614,112,4480 | |
| aces,Acetylcholinesterase,CHEMBL220,Other Enzymes,1e66,4701,5907,4575,5797,117,4680 | |
| thrb,Thrombin,CHEMBL204,Protease,1ype,4661,5339,4434,5256,104,4160 | |