DiffBindFR: an SE(3) equivariant network for flexible protein–ligand docking-Reference-Cited by-同舟云学术

DiffBindFR: an SE(3) equivariant network for flexible protein–ligand docking

Published:2024 Issue:21 Volume:15 Page:7926-7942
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Zhu Jintao¹^ORCID,Gu Zhonghui²^ORCID,Pei Jianfeng¹^ORCID,Lai Luhua¹²³⁴^ORCID

Affiliation:

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

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

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

4. Peking University Chengdu Academy for Advanced Interdisciplinary Biotechnologies, Chengdu, Sichuan, China

Abstract

DiffBindFR, a diffusion model based flexible full-atom protein–ligand docking tool, demonstrates its superior docking and side-chain refinement accuracy with reliable physical plausibility.

Funder

National Natural Science Foundation of China

National Key Research and Development Program of China

Chinese Academy of Medical Sciences

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D3SC06803J

Reference90 articles.

1. Novel trends in high-throughput screening

2. DNA-encoded chemical libraries

3. Virtual Exploration of the Small-Molecule Chemical Universe below 160 Daltons

4. Virtual Screening in the Cloud: How Big Is Big Enough?

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