Cong Wang

Identification of FLT3-ITD inhibitors through AI-guided virtual screening, biochemical validation, DFT analysis, and molecular dynamics simulation.

An AI-assisted discovery workflow integrating graph neural network (GNN) modeling, virtual screening, biochemical validation, and mechanistic analysis to identify novel FLT3-ITD inhibitors demonstrates that combining AI-based prioritization with structure-based screening enables efficient discovery of structurally dive...