DrugCLIP pocket analysis (data)

Curated data supporting the notebooks in DrugCLIP-pocket-analysis, the code repository accompanying "Interrogating contrastive learning embeddings for structure-based virtual screening: a case study on DrugCLIP" (Utgés et al., 2026). This archive contains the minimal input set needed to reproduce the manuscript's figures: DrugCLIP pocket-embedding scores under apo/holo/AlphaFold/P2Rank/random-patch pocket-source perturbations (drugclip/), the ProSPECCTs pocket-matching benchmark inputs (pocket_benchmark/), and pocket/ligand embedding and de-leakage data (natural_ligands/). Extract as DATA/ at the root of the code repository to run the notebooks unmodified. SHA-256: fb33196054f49f37c81769288fd11a0f0007319449df19da6452f1b449f85e78.