Pose Reproduction, Cross Docking, Database Enrichment, and Reverse Docking Benchmarks for DOCK6, Vina, and AutoDock 4 with Emphasis on Approved Drugs
This work introduces SB2025, a calculation-ready set of 1,244 protein-ligand complexes derived from the PDB, curated using literature-based ligand protonation states, and freely available in DOCK6, AutoDock Vina, and AutoDock 4 (AD4) formats.
Carissa P. Corbo, Scott Laverty, Robert C. Rizzo
· Journal of Chemical Informat... · 0 citations