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.
引用
收藏
页数：10
相关论文
共 50 条
  • [21] StructRank: A New Approach for Ligand-Based Virtual Screening
    Rathke, Fabian
    Hansen, Katja
    Brefeld, Ulf
    Mueller, Klaus-Robert
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 51 (01) : 83 - 92
  • [22] Optimal assignment methods for ligand-based virtual screening
    Jahn, Andreas
    Hinselmann, Georg
    Fechner, Nikolas
    Zell, Andreas
    JOURNAL OF CHEMINFORMATICS, 2009, 1
  • [23] The use of consensus scoring in ligand-based virtual screening
    Baber, JC
    William, AS
    Gao, YH
    Feher, M
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2006, 46 (01) : 277 - 288
  • [24] State-of-the-art in ligand-based virtual screening
    Ripphausen, Peter
    Nisius, Britta
    Bajorath, Juergen
    DRUG DISCOVERY TODAY, 2011, 16 (9-10) : 372 - 376
  • [25] Ligand-Based Virtual Screening Based on the Graph Edit Distance
    Rica, Elena
    Alvarez, Susana
    Serratosa, Francesc
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, 22 (23)
  • [26] Ligand expansion in ligand-based virtual screening using relevance feedback
    Abdo, Ammar
    Saeed, Faisal
    Hamza, Hentabli
    Ahmed, Ali
    Salim, Naomie
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2012, 26 (03) : 279 - 287
  • [27] Ligand expansion in ligand-based virtual screening using relevance feedback
    Ammar Abdo
    Faisal Saeed
    Hentabli Hamza
    Ali Ahmed
    Naomie Salim
    Journal of Computer-Aided Molecular Design, 2012, 26 : 279 - 287
  • [28] PyRMD: A New Fully Automated Al-Powered Ligand-Based Virtual Screening Tool
    Amendola, Giorgio
    Cosconati, Sandro
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 61 (08) : 3835 - 3845
  • [29] Performance of Machine Learning Methods for Ligand-Based Virtual Screening
    Plewczynski, Dariusz
    Spieser, Stephane A. H.
    Koch, Uwe
    COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2009, 12 (04) : 358 - 368
  • [30] Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening
    Ripphausen, Peter
    Nisius, Britta
    Wawer, Mathias
    Bajorath, Juergen
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 51 (04) : 837 - 842
12345