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
  • [31] Modeling approaches for ligand-based 3D similarity
    Tresadern, Gary
    Bemporad, Daniele
    FUTURE MEDICINAL CHEMISTRY, 2010, 2 (10) : 1547 - 1561
  • [32] Comparison of correlation vector methods for ligand-based similarity searching
    Fechner, U
    Franke, L
    Renner, S
    Schneider, P
    Schneider, G
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2003, 17 (10) : 687 - 698
  • [33] Adapting Document Similarity Measures for Ligand-Based Virtual Screening
    Himmat, Mubarak
    Salim, Naomie
    Al-Dabbagh, Mohammed Mumtaz
    Saeed, Faisal
    Ahmed, Ali
    MOLECULES, 2016, 21 (04):
  • [34] A Scaffold-Hopping Strategy toward the Identification of Inhibitors of Cyclin G Associated Kinase
    Wouters, Randy
    Tian, Junjun
    Herdewijn, Piet
    De Jonghe, Steven
    CHEMMEDCHEM, 2019, 14 (02) : 237 - 254
  • [35] Discovery of potential Toxoplasma gondii CDPK1 inhibitors with new scaffolds based on the combination of QSAR and scaffold-hopping method with in vitro validation
    Zhang, Pengyi
    Jia, Lipei
    Tian, Yafei
    Xi, Lili
    Duan, Ruizhi
    Chen, Ximing
    Xiao, Jianxi
    Yao, Xiaojun
    Lan, Jingfeng
    Li, Shuyan
    CHEMICAL BIOLOGY & DRUG DESIGN, 2020, 95 (05) : 476 - 484
  • [36] A novel in silico scaffold-hopping method for drug repositioning in rare and intractable diseases
    Tanabe M.
    Sakate R.
    Nakabayashi J.
    Tsumura K.
    Ohira S.
    Iwato K.
    Kimura T.
    Scientific Reports, 13 (1)
  • [37] Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor
    Bisignano, Paola
    Burford, Neil T.
    Shang, Yi
    Marlow, Brennica
    Livingston, Kathryn E.
    Fenton, Abigail M.
    Rockwell, Kristin
    Budenholzer, Lauren
    Traynor, John R.
    Gerritz, Samuel W.
    Alt, Andrew
    Filizola, Marta
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2015, 55 (09) : 1836 - 1843
  • [38] Development of new HO-1 inhibitors by a thorough scaffold-hopping analysis
    Floresta, Giuseppe
    Pittala, Valeria
    Sorrenti, Valeria
    Romeo, Giuseppe
    Salerno, Loredana
    Rescifina, Antonio
    BIOORGANIC CHEMISTRY, 2018, 81 : 334 - 339
  • [39] CINF 72-Methods for effective virtual screening and scaffold-hopping in chemical compounds
    Wale, Nikil
    Karypis, George
    Watson, Ian A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [40] Assessing Scaffold Diversity of Kinase Inhibitors Using Alternative Scaffold Concepts and Estimating the Scaffold Hopping Potential for Different Kinases
    Dimova, Dilyana
    Bajorath, Juergen
    MOLECULES, 2017, 22 (05):
12345