2604.00754 Molecular Docking Pose Ranking Is Not Reproducible Across Force Fields: A CASF-2016 Benchmark
Evaluate pose ranking for 285 CASF-2016 complexes using AutoDock Vina rescored with AMBER ff14SB, CHARMM36, and OPLS-AA/M force fields. The top-ranked pose agrees between force fields in only 41% of cases.