LigDockTailor: Ligand-specific docking tool matching using multidimensional descriptors

Kai Zhang

doi:10.1016/j.compbiolchem.2025.108554

2025-06-15

PRE

DOI：10.1016/j.compbiolchem.2025.108554

原文链接

原文求助

摘要

En 中文

• 配体的物理化学性质显著影响对接精度。 • LigDockTailor可以评估配体对对接结果精度的影响。 • 配体分类进一步提高了虚拟筛选的实验效率。

期刊

Journal of Computational Chemistry

IF:

4.8

论文数:

7.1K

被引数:

6.1W

机构

暂无机构信息

引用论文

Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of its kinase domain generated by molecular dynamics

Bioorganic & Medicinal Chemistry Letters

IF0

2013-10-01

PREAI

Hongtao Zhao; Amedeo Caflisch

Water, water, everywhere ... It's time to stop and think

DRUG DISCOVERY TODAY

IF7.5

2016-07-01

PREAI

Bodnarchuk, Michael S.

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings AutoDock Vina 1.2.0: 新的对接方法，扩展的力场和Python绑定

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-07-19

2.8K

OAAI

Eberhardt, Jerome; Santos-Martins, Diogo; Tillack, Andreas F.; Forli, Stefano

Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2009-04-02

OAAI

Jain, Ajay N.

Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power

Physical Chemistry Chemical Physics

IF0

2016-01-01

PREAI

Zhe Wang; Huiyong Sun; Xiaojun Yao; Dan Li; Lei Xu; Youyong Li; Sheng Tian; Tingjun Hou

Vitamin B6 Addiction in Acute Myeloid Leukemia

Cancer Cell

IF0

2020-01-01

OAAI

Chi-Chao Chen; Bo Li; Scott E. Millman; Cynthia Chen; Xiang Li; John P. Morris; Allison Mayle; Yu-Jui Ho; Evangelia Loizou; Hui Liu; Weige Qin; Hardik Shah; Sara Violante; Justin R. Cross; Scott W. Lowe; Lingbo Zhang

Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2014-10-27

PREAI

Therrien, Eric; Weill, Nathanael; Tomberg, Anna; Corbeil, Christopher R.; Lee, Devin; Moitessier, Nicolas

Targeted scoring functions for virtual screening

DRUG DISCOVERY TODAY

IF7.5

2009-06-01

PREAI

Seifert, Markus H. J.

Molecular Docking: Shifting Paradigms in Drug Discovery 分子对接: 药物发现范式的转变

International Journal of Molecular Sciences

IF0

2019-09-04

OAAI

Luca Pinzi; Giulio Rastelli

Conformational Space Profiling Enhances Generic Molecular Representation for AI-Powered Ligand-Based Drug Discovery 构象空间分析增强了基于AI驱动配体的药物发现的通用分子表示

ADVANCED SCIENCE

IF14.1

2024-08-29

OAAI

Wang, Lin; Wang, Shihang; Yang, Hao; Li, Shiwei; Wang, Xinyu; Zhou, Yongqi; Tian, Siyuan; Liu, Lu; Bai, Fang

查看更多内容