Jul 2026
Tightly coupled equivariant flow matching for molecular docking with multimodal physical constraints.
The proposed MPFDock is a tightly coupled equivariant flow matching method for molecular docking guided by multimodal physical constraints in Cartesian space that consistently outperforms existing methods in terms of docking accuracy and physical realism on the evaluated benchmarks.
Zhiguang Fan, Xiang Li, Haoyang Liu et al.
· Molecular diversity · 0 citations