Fig. 4: Virtual screening performance and interpretability analysis of MMCLKin on two kinases with known experimental structures (LRRK2 and HPK1).
From: Enhancing kinase-inhibitor activity and selectivity prediction through contrastive learning
a Virtual screening workflow implemented by MMCLKin and Glide SP for LRRK2 and HPK1. b Comparison of recall rates for active molecules targeting LRRK2 (PDB ID: 8FO7) between MMCLKin and Glide SP. c Comparison of recall rates for active molecules targeting HPK1 (PDB ID: 7R9N) between MMCLKin and Glide SP. d Identification of critical residues and functional groups within the 8FO7-BDBM50308060 complex system by MMCLKin. e Identification of critical residues and functional groups within the 7R9N-BDBM4814 complex system by MMCLKin. Two complexes are generated using Glide SP to enhance clarity and intuitive structural insights. Source data are provided as a Source Data file.
