PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
Runze Zhang, Xinyu Jiang, Duanhua Cao, Jie Yu, Mingan Chen, Zhehuan Fan, Xiangtai Kong, Jiacheng Xiong, Zimei Zhang, Wei Zhang, Shengkun Ni, Yitian Wang, Shenghua Gao, Mingyue Zheng
PackDock predicts accurate protein-ligand complex conformations using a diffusion model for side-chain packing, validated through multiple docking experiments.
bioRxiv · Jan 31, 2024 · PreprintBioinformatics