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BiologyDrug DiscoveryTargets, Response & Repurposing

Targets, Response & Repurposing

Drug-target interaction prediction, protein-ligand binding data, drug response across cell lines, and knowledge graphs for repurposing.

Tools Datasets

Tools

Drug-Target Interaction

DeepPurpose Deep learning for drug-target interaction NeoDTI Drug-target interaction prediction TransformerCPI Transformer for compound-protein interaction drGAT Attention-based drug response predictor

Datasets

Binding & Protein-Ligand

BindingDB Drug-target binding data 2.6M+ entries PDBbind Protein-ligand affinity 23K+ complexes

Drug Response & Screening

NCI60 Cancer cell line screening GDSC Genomics of Drug Sensitivity CCLE Cancer Cell Line Encyclopedia CellMinerCDB Integrated cell line databases

Knowledge Graphs

DRKG Drug Repurposing Knowledge Graph DrugMechDB Drug mechanism database CTD Chemical-gene-disease associations
Discovery & Property PredictionProtein Design