Robert C. Rizzo

Pose Reproduction, Cross Docking, Database Enrichment, and Reverse Docking Benchmarks for DOCK6, Vina, and AutoDock 4 with Emphasis on Approved Drugs

Abstract High-quality test sets to evaluate docking software help the community understand strengths and weaknesses of different methods and programs. In this work, we introduce SB2025, a calculation-ready set of 1,244 protein-ligand complexes derived from the PDB, curated using...