Pharmacology & ToxicologyChemical SciencePeer-reviewed
Structure-Aware Dual-Target Drug Design through Collaborative Learning of Pharmacophore Combination and Molecular Simulation
Sheng Chen, Junjie Xie, Renlong Ye…·Yuedong Yang
AIxFuse generates dual-target drugs by learning pharmacophore fusion patterns that satisfy structural constraints from molecular docking, outperforming existing methods in success rate and binding free energy.
33 citationstop 4%