Sep 2026
Identification of FLT3-ITD inhibitors through AI-guided virtual screening, biochemical validation, DFT analysis, and molecular dynamics simulation.
FLT3-ITD is a major therapeutic target in acute myeloid leukemia (AML). Herein, we developed an AI-assisted discovery workflow integrating graph neural network (GNN) modeling, virtual screening, biochemical validation, and mechanistic analysis to identify novel FLT3-ITD inhibitors. A curated dataset of 3779 compounds f...
Cong Wang, Hui-Jie Han, Xiao-Kun Zhang et al.
· Bioorganic chemistry (Print) · 0 citations