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Drug Discovery
Drug discovery is the task of applying machine learning to discover new candidate drugs.
<span style="color:grey; opacity: 0.6">( Image credit: A Turing Test for Molecular Generators )</span>
데이터셋
32개ChEBI-20tdcommonsQM9Tox21BACEHIV datasetMUVToxCastBBBPBindingDBDAVIS-DTAKIBALIT-PCBA(ALDH1)LIT-PCBA(KAT2A)LIT-PCBA(MAPK1)SIDERclintoxLIT-PCBA(ESR1_ant)BindingDB IC50PCBABACE (β-secretase enzyme)BBBP (Blood-Brain Barrier Penetration)DRD2ESOL (Estimated SOLubility)FreeSolv (Free Solvation)GDSCGDSCv2Lipophilicity (logd74)PDBbindQED