Association of two 3D QSAR analyses. Application to the study of partial agonist serotonin-3 ligands

被引：12

作者：

Bureau, R ^{[1
]}

Daveu, C ^{[1
]}

Baglin, I ^{[1
]}

Santos, JSD ^{[1
]}

Lancelot, JC ^{[1
]}

Rault, S ^{[1
]}

机构：

[1] Univ Caen, Ctr Etud & Rech Medicament Normandie, F-14032 Caen, France

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 03期

关键词：

D O I：

10.1021/ci000058x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

CATALYST and COMFA, two software packages for 3D QSAR studies, were associated to correlate the three-dimensional structures of 75 serotonin 5-HT3 ligands to their biological affinities. The conformational analysis and the influence of chemical function-based alignments (the basis of this association) on final results are discussed in this publication. These two analyses allow for precisely quantitating the weights of significant chemical groups or functions on the biological affinities.

引用

页码：815 / 823

页数：9

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