Chemometrics tools in QSAR/QSPR studies: A historical perspective

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• 作者：Saeed Yousefinejad ; Bahram Hemmateenejad ; ^{hemmatb@shirazu.ac.ir" class="auth_mail" title="E-mail the corresponding author}
• 关键词：QSAR ; QSPR ; Variable selection ; Model development ; Validation
• 刊名：Chemometrics and Intelligent Laboratory Systems
• 出版年：2015
• 出版时间：15 December 2015
• 年：2015
• 卷：149
• 期：part_PB
• 页码：177-204
• 全文大小：1316 K

文摘

One of the most extended subfields of chemometrics, at least by considering the number of publications and interested researchers, is QSAR/QSPR. During the time, various improved and/or alternative methods have been developed in different principal steps of QSAR/QSPR including (i) variable selection, (ii) model construction and (iii) validation evaluation. In the current manuscript, it is tried to represent a short overview on critical and bold developments of chemometrics tools utilized in QSAR/QSPR studies.