Anshul Yadav

Cross-docking and redocking reveal distinct determinants of success in physics-based and AI-driven binding pose prediction in protein–ligand complexes

Comparing physics-based docking methods with data-driven approaches, including the deep-learning model GNINA 1.3, demonstrates the importance of cross-docking and training-overlap-aware evaluation for assessing docking performance under realistic conditions and provides cavity-topology-based considerations for selectin...