Navigating structure-activity landscapes

被引：131

作者：

Bajorath, Juergen ^{[1
]}

Peltason, Lisa ^{[1
]}

Wawer, Mathias ^{[1
]}

Guha, Rajarshi ^{[2
]}

Lajiness, Michael S. ^{[3
]}

Van Drie, John H. ^{[4
]}

机构：

[1] Rhein Freidrich Wilhelms Univ Bonn, Dept Life Sci Informat, B IT, LIMES Program Unit Chem Biol & Med Chem, D-53113 Bonn, Germany

[2] Indiana Univ, Sch Informat, Bloomington, IN 47406 USA

[3] Lilly Res Labs, Indianapolis, IN 46285 USA

[4] Van Drie Res LLC, Andover, MA 01810 USA

来源：

DRUG DISCOVERY TODAY | 2009年 / 14卷 / 13-14期

关键词：

ACTIVITY CLIFFS; DISCOVERY; SAR; DIHYDROQUINOLINE; INDEX; QSAR;

D O I：

10.1016/j.drudis.2009.04.003

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

The problem of how to explore structure-activity relationships (SARs) systematically is still largely unsolved in medicinal chemistry. Recently, data analysis tools have been introduced to navigate activity landscapes and to assess SARs on a large scale. Initial investigations reveal a surprising heterogeneity among SARs and shed light on the relationship between 'global' and 'local' SAR features. Moreover, insights are provided into the fundamental issue of why modeling tools work well in some cases, but not in others.

引用

页码：698 / 705

页数：8

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