#molecular docking

Decoding the limits of deep learning in molecular docking for drug discovery

Yue Li, Jiacai Yi, Hui Li, Kun Li, Fenghua Kang, Youchao Deng, Chengkun Wu, Xiangzheng Fu, Dejun Jiang, Dongsheng Cao

Structure-based molecular docking, a cornerstone of computational drug design, is undergoing a paradigm shift fueled by deep learning (DL) innovations. However, the rapid proliferation of DL-driven docking methods…