Integrating Physical Knowledge and Data Augmentation for Protein-ligand Interaction Scoring
A team led by ZHENG Mingyue from Shanghai Institute of Materia Medica of the Chinese Academy of Sciences, introduced a scoring approach called EquiScore. EquiScore demonstrated good predictive performance on unseen proteins in virtual screening scenario and analogs ranking scenario. When used alongside different docking methods, it effectively enhanced their screening ability. Simultaneously, EquiScore is capable of capturing key inter-molecular interactions, providing useful clues for rational drug design.
Jun 07, 2024