Application of a novel ranking approach in QSPR-QSAR

被引：0
|
作者：
Pablo R. Duchowicz
Eduardo A. Castro
Francisco M. Fernández
机构：
[1] Universidad Nacional de La Plata,Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), División Química Teórica, Departamento de Química, Facultad de Ciencias Exactas
来源：
Journal of Mathematical Chemistry | 2008年 / 43卷
关键词：
Partial Order Ranking; QSPR-QSAR; molecular descriptor; normal boiling point; 78P05; 06P12;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique which allows to rank a series of compounds according to their molecular descriptor values. A training set composed of 82 normal boiling points for structurally diverse organic compounds is analyzed by considering a pool of 1202 molecular descriptors obtained from the Dragon 5 software and two “flexible” type of variables. The predictive performance of the proposed approach is assessed by means of a test set of 82 “unknown” structurally related molecules.
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收藏
页码：620 / 636
页数：16
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