Artificial neural network applied to the discrimination of antibacterial activity by topological methods

被引：32

作者：

Tomás-Vert, F ^{[1
]}

Pérez-Giménez, F ^{[1
]}

Salabert-Salvador, MT ^{[1
]}

García-March, FJ ^{[1
]}

Jaén-Oltra, J ^{[1
]}

机构：

[1] Univ Valencia, Dept Chem Phys, E-46100 Burjassot, Valencia, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 504卷

关键词：

quantitative structure-activity relationship; neural networks; antibacterial agents;

D O I：

10.1016/S0166-1280(00)00366-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new topological method that makes it possible to discriminate the active and inactive molecules on the basis of their chemical structures is applied in the present study to the antibacterial agents. This method uses neural networks in which training algorithms are used as well as different concepts and methods of artificial intelligence with a suitable set of topological descriptors. It is possible to obtain a QSAR interpretation of the information contained in the network after the training has been carried out. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：249 / 259

页数：11