DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand Docking

Jintao Zhu,Zhonghui Gu,Jianfeng Pei,Luhua Lai

Chemical Science（2024）

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摘要

Molecular docking, a key technique in structure-based drug design, plays pivotal roles in protein-ligand interaction modeling, hit identification and optimization, in which accurate prediction of proteinligand binding mode is essential....

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