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氯氮平与取代的[(4-苯基哌嗪基)-甲基]苯甲酰胺之间的分子矩相似性：选择性多巴胺D4激动剂。

Molecular moment similarity between clozapine and substituted [(4-phenylpiperazinyl)-methyl] benzamides: selective dopamine D4 agonists.

作者信息

Silverman B D, Pitman M C, Platt D E, Rigoutsos I

机构信息

IBM Thomas J. Watson Research Center, Yorktown Heights, NY 10598, USA.

出版信息

J Comput Aided Mol Des. 1998 Nov;12(6):525-32. doi: 10.1023/a:1008064003409.

DOI:10.1023/a:1008064003409
PMID:9879500
Abstract

Moment descriptors of the molecular charge and mass distributions are investigated within the context of molecular similarity. Euclidean distances in the moment descriptor space are shown to yield molecular proximities in accord with chemical intuition for a substituted [(4-phenylpiperazinyl)-methyl] benzamide series of dopamine D4 agonists. The proximity of the dopamine D4 antagonist clozapine to the molecules of this series is also examined in the moment space.

摘要

在分子相似性的背景下，研究了分子电荷和质量分布的矩描述符。结果表明，矩描述符空间中的欧几里得距离产生的分子接近度符合化学直觉，适用于一系列取代的[(4-苯基哌嗪基)-甲基]苯甲酰胺多巴胺D4激动剂。还在矩空间中研究了多巴胺D4拮抗剂氯氮平与该系列分子的接近度。

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J Med Chem. 1997 Aug 15;40(17):2688-93. doi: 10.1021/jm970170v.
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Substituted [(4-phenylpiperazinyl)-methyl]benzamides: selective dopamine D4 agonists.
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The docking manoeuvre at a drug receptor: a quantum mechanical study of intercalative attack of ethidium and its carboxylated derivative on a DNA fragment.
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