Exploring Activity Cliffs in Medicinal Chemistry Miniperspective

被引:252
作者
Stumpfe, Dagmar [1 ]
Bajorath, Juergen [1 ]
机构
[1] Univ Bonn, Dept Life Sci Informat, B IT, LIMES Program,Unit Chem & Med Chem, D-53113 Bonn, Germany
关键词
MULTITARGET ACTIVITY CLIFFS; ACTIVITY LANDSCAPES; STRUCTURAL-CHANGES; SIMILARITY GRAPHS; REPRESENTATIONS; PARADIGM; INDEX;
D O I
10.1021/jm201706b
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
[No abstract available]
引用
收藏
页码:2932 / 2942
页数:11
相关论文
共 40 条
[1]   Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series [J].
Agrafiotis, Dimitris K. ;
Wiener, John J. M. ;
Skalkin, Andrew ;
Kolpak, Jeremy .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 51 (05) :1122-1131
[2]  
Bajorath J., 2010, 240 NAT M AM CHEM SO
[3]   Navigating structure-activity landscapes [J].
Bajorath, Juergen ;
Peltason, Lisa ;
Wawer, Mathias ;
Guha, Rajarshi ;
Lajiness, Michael S. ;
Van Drie, John H. .
DRUG DISCOVERY TODAY, 2009, 14 (13-14) :698-705
[4]   The properties of known drugs .1. Molecular frameworks [J].
Bemis, GW ;
Murcko, MA .
JOURNAL OF MEDICINAL CHEMISTRY, 1996, 39 (15) :2887-2893
[5]   Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions [J].
Dimova, Dilyana ;
Wawer, Mathias ;
Wassermann, Anne Mai ;
Bajorath, Juergen .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 51 (02) :258-266
[6]  
Esposito Emilio Xavier, 2004, Methods Mol Biol, V275, P131
[7]   ChEMBL: a large-scale bioactivity database for drug discovery [J].
Gaulton, Anna ;
Bellis, Louisa J. ;
Bento, A. Patricia ;
Chambers, Jon ;
Davies, Mark ;
Hersey, Anne ;
Light, Yvonne ;
McGlinchey, Shaun ;
Michalovich, David ;
Al-Lazikani, Bissan ;
Overington, John P. .
NUCLEIC ACIDS RESEARCH, 2012, 40 (D1) :D1100-D1107
[8]   Structure-activity landscape index: Identifying and quantifying activity cliffs [J].
Guha, Rajarshi ;
Van Drie, John H. .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2008, 48 (03) :646-658
[9]   Network pharmacology: the next paradigm in drug discovery [J].
Hopkins, Andrew L. .
NATURE CHEMICAL BIOLOGY, 2008, 4 (11) :682-690
[10]   Molecular Scaffolds with High Propensity to Form Multi-Target Activity Cliffs [J].
Hu, Ye ;
Bajorath, Juergen .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2010, 50 (04) :500-510