Authors: Isarankura-Na-Ayudhya, Chartchalerm
Naenna, Thanakorn
Nantasenamat, Chanin
Prachayasittikul, Virapong
Title: A practical overview of quantitative structure-activity relationship
Language (ISO): en
Abstract: Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library. The concept of QSAR has typically been used for drug discovery and development and has gained wide applicability for correlating molecular information with not only biological activities but also with other physicochemical properties, which has therefore been termed quantitative structure-property relationship (QSPR). Typical molecular parameters that are used to account for electronic properties, hydrophobicity, steric effects, and topology can be determined empirically through experimentation or theoretically via computational chemistry. A given compilation of data sets is then subjected to data preprocessing and data modeling through the use of statistical and/or machine learning techniques. This review aims to cover the essential concepts and techniques that are relevant for performing QSAR/QSPR studies through the use of selected examples from our previous work.
Subject Headings: multivariate analysis
quantitative structure-activity relationship
quantitative structure-property relationship
Issue Date: 2009-07-08T08:22:46Z
Appears in Collections:Review Articles

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