Structure-based virtual screening for potent inhibitors of GH-20 β-N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulations. - Grittin Phengsakun; Bundit Boonyarit; Thanyada Rungrotmongkol; Wipa Suginta (Comput. Biol. Chem., 2023)

GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcity. - Bundit Boonyarit; Nattawin Yamprasert; Pawit Kaewnuratchadasorn; Jiramet Kinchagawat; Chanatkran Prommin; Thanyada Rungrotmongkol; Sarana Nutanong (J. Comput. Chem., 2024)