In silico prediction of central nervous system activity of compounds. Identification of potential pharmacophores by the TOPS脙脙脙脙脙脙MODE approach

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• 作者：Cabrera P脙脙rez ; Miguel Angel ; Sanz ; Marival Bermejo
• 关键词：TOPS脙脙脙脙脙脙MODE approach ; CNS prediction ; In silico ; Topological descriptors
• 刊名：Bioorganic and Medicinal Chemistry
• 出版年：2004
• 期刊代码：9_09680896
• 类别：ch
• 出版时间：November 15, 2004
• 卷：12
• 期：22
• 页码：5833-5843
• 文件大小：334 K

摘要

The central nervous system (CNS) activity has been investigated by using a topological substructural molecular approach (TOPS芒芒芒MODE). A discriminant analysis to classify CNS and non-CNS drugs was developed on a data set (302 compounds) of great structural variability where more than 81%(247/302) were well classified. Randic芒芒芒s orthogonalization procedures was carried out to allow the interpretation of the model and to avoid the collinearity among descriptors.