Benchmarking Single-Pose Docking, Consensus Rescoring, and Supervised ML on the LIT-PCBA Library: A Critical Evaluation of DiffDock, AutoDock-GPU, GNINA, and DiffDock-NMDN

Youssef Abo-Dahab, Xiaoiang Xiang, Joanne Chun +1

Virtual screening performance depends heavily on the chosen docking and scoring methods. Recent AI-based tools such as DiffDock and NMDN have reported strong benchmark results, but…