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

Jintao Zhu ¹

Zhonghui Gu ²

Jianfeng Pei ¹

Luhua Lai ^{1, 2, 3, 4}

Center for Quantitative Biology, Academy for Advanced Interdisciplinary Studies, Peking University, Beijing, 100871, China |

Peking-Tsinghua Center for Life Sciences, Academy for Advanced Interdisciplinary Studies, Peking University, Beijing, 100871, China |

BNLMS, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China

⁴

Peking University Chengdu Academy for Advanced Interdisciplinary Biotechnologies, Chengdu, Sichuan, China |

Publication type: Journal Article

Publication date: 2024-04-09

Royal Society of Chemistry (RSC)

Journal: Chemical Science

scimago Q1

SJR: 2.333

CiteScore: 14.4

Impact factor: 7.6

ISSN: 20416520, 20416539

DOI: 10.1039/d3sc06803j

Copy DOI

PubMed ID: 38817560

General Chemistry

Abstract

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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