VSFlow: an open-source ligand-based virtual screening tool

被引：2
|
作者：
Jung, Sascha [1 ]
Vatheuer, Helge [1 ]
Czodrowski, Paul [2 ]
机构：
[1] TU Dortmund Univ, Dept Chem & Chem Biol, Otto Hahn Str 6, D-44227 Dortmund, Germany
[2] Johannes Gutenberg Univ Mainz, Dept Chem, Duesbergweg 10-14, D-55128 Mainz, Germany
来源：
JOURNAL OF CHEMINFORMATICS | 2023年 / 15卷 / 01期
关键词：
Virtual screening; Substructure; Fingerprints; Shape; !text type='Python']Python[!/text; RDKit; EXPLORATION;
D O I：
10.1186/s13321-023-00703-1
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures. Here we report an open-source command line tool which includes a substructure-, fingerprint- and shape-based virtual screening. Most of the implemented features fully rely on the RDKit cheminformatics framework. VSFlow accepts a wide range of input file formats and is highly customizable. Additionally, a quick visualization of the screening results as pdf and/or pymol file is supported.
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页数：10
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