1. Endothelin antagonists: Search for surrogates of methylendioxyphenyl by means of a Kohonen neural network

被引:33
作者
Anzali, S [1 ]
Mederski, WWKR [1 ]
Osswald, M [1 ]
Dorsch, D [1 ]
机构
[1] Merck KGaA, Preclin Pharmaceut Res, D-64271 Darmstadt, Germany
关键词
D O I
10.1016/S0960-894X(97)10150-0
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
The methylendioxyphenyl group, present in a number of potent endothelin receptor antagonists, could have undesirable metabolic interactions with cytochrome P450 in vivo. Using a self-organizing neural network we analysed the features of molecular electrostatic potentials of several endothelin receptor ligands. A library of small "fragments and functional groups" together with their corresponding Kohonen maps was generated. By means of this Kohonen map library we discovered the benzothiadiazole group as a surrogate for methylendioxyphenyl. (C) 1997 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码:11 / 16
页数:6
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