AffinityVAE: A multi-objective model for protein-ligand affinity prediction and drug design

Mengying Wang, Weimin Li, Xiao Yu, Yin Luo, Ke Han, Can Wang, Qun Jin

Abstract: Highlights•An affinity prediction and drug generation multi-objective deep learning model was developed.•An innovative protein-ligand feature interaction module has been proposed to capture the interaction information.•Adaptive autoencoders for target chemical properties generate drugs that better match real-world needs.•AffinityVAE has excellent predictive and generalization performance.