Searching for drug scaffolds with 3D pharmacophores and neural network ensembles

被引：19
|
作者：
Renner, Steffen
Hechenberger, Mirko
Noeske, Tobias
Boecker, Alexander
Jatzke, Claudia
Schmuker, Michael
Parsons, Christopher G.
Weil, Tanja
Schneider, Gisbert
机构：
[1] Goethe Univ Frankfurt, Inst Organ Chem & Chem Biol, D-60323 Frankfurt, Germany
[2] Merz Pharmaceut GmbH, Chem R&D, D-60318 Frankfurt, Germany
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 28期
关键词：
computer chemistry; drug design; neural networks; selectivity; virtual screening;
D O I：
10.1002/anie.200604125
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
(Chemical Equation Presented) No longer lost in space: A virtual screening approach for the mapping of chemical space using supervised and unsupervised neural networks is presented. Novel scaffolds of allosteric antagonists for mGluR 5 were identified in regions of chemical space that were not covered by active molecules from the training set. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
引用
收藏
页码：5336 / 5339
页数：4
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