Scaffold-hopping potential of ligand-based similarity concepts

被引：75
|
作者：
Renner, Steffen
Schneider, Gisbert
机构：
[1] Institute of Organic Chemistry and Chemical Biology, Johann Wolfgang Goethe University, 60323 Frankfurt
来源：
CHEMMEDCHEM | 2006年 / 1卷 / 02期
关键词：
Bioinformatics; Drug design; Molecular diversity; Similarity searching; Virtual screening;
D O I：
10.1002/cmdc.200500005
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
Virtual screening: Different similarity searching descriptors were compared for scaffold hopping. The pharmacophore pair CATS descriptor performed best for ligand classes with a high fraction (fract) of different scaffolds, MACCS fingerprints were best for classes with low scaffold diversity. The methods complemented each other in retrieving scaffolds.
引用
收藏
页码：181 / +
页数：6
相关论文
共 50 条
  • [21] Scaffold-Hopping Cascade Yields Potent Inhibitors of 5-Lipoxygenase
    Hofmann, Bettina
    Franke, Lutz
    Proschak, Ewgenij
    Tanrikulu, Yusuf
    Schneider, Petra
    Steinhilber, Dieter
    Schneider, Gisbert
    CHEMMEDCHEM, 2008, 3 (10) : 1535 - 1538
  • [22] FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING
    Willett, Peter
    COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 2013, 5 (06):
  • [23] Scaffold-hopping strategy toward calanolides with nitrogen-containing heterocycles
    Xiao-Yong Guo
    Gang Liu
    ChineseChemicalLetters, 2013, 24 (04) : 295 - 298
  • [24] Discovery of novel fragments inhibiting O-acetylserine sulphhydrylase by combining scaffold hopping and ligand-based drug design
    Magalhaes, Joana
    Franko, Nina
    Annunziato, Giannamaria
    Welch, Martin
    Dolan, Stephen K.
    Bruno, Agostino
    Mozzarelli, Andrea
    Armao, Stefano
    Jirgensons, Aigars
    Pieroni, Marco
    Costantino, Gabriele
    Campanini, Barbara
    JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 2018, 33 (01) : 1444 - 1452
  • [25] SHOP: Scaffold HOPping by GRID-based similarity searches
    Bergmann, Rikke
    Linusson, Anna
    Zamora, Ismael
    JOURNAL OF MEDICINAL CHEMISTRY, 2007, 50 (11) : 2708 - 2717
  • [26] Scaffold-Hopping of Multicationic Amphiphiles Yields Three New Classes of Antimicrobials
    Mitchell, Myles A.
    Iannetta, Anthony A.
    Jennings, Megan C.
    Fletcher, Madison H.
    Wuest, William M.
    Minbiole, Kevin P. C.
    CHEMBIOCHEM, 2015, 16 (16) : 2299 - 2303
  • [27] Scaffold-hopping strategy toward calanolides with nitrogen-containing heterocycles
    Guo, Xiao-Yong
    Liu, Gang
    CHINESE CHEMICAL LETTERS, 2013, 24 (04) : 295 - 298
  • [28] Identification of novel bivalent mimetics of annonaceous acetogenins via a scaffold-hopping strategy
    Liu, Yanghan
    Liu, Yongqiang
    Li, Zhen
    Zhou, Guang-Biao
    Yao, Zhu-Jun
    Jiang, Sheng
    BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2014, 24 (07) : 1650 - 1653
  • [29] Comparison of correlation vector methods for ligand-based similarity searching
    Uli Fechner
    Lutz Franke
    Steffen Renner
    Petra Schneider
    Gisbert Schneider
    Journal of Computer-Aided Molecular Design, 2003, 17 : 687 - 698
  • [30] Surflex PSIM: Ligand-based protein binding site similarity
    Spitzer, Russell A.
    Cleves, Ann E.
    Jain, Ajay N.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
12345