Abstract
Over forty years have elapsed since Hansch and Fujita published their pioneering work of quantitative structure- activity relationships (QSAR). Following the introduction of Comparative Molecular Field Analysis (CoMFA) by Cramer in 1998, other three-dimensional QSAR methods have been developed. Currently, combination of classical QSAR and other computational techniques at three-dimensional level is of greatest interest and generally used in the process of modern drug discovery and design. During the last several decades, a number of different mythologies incorporating a range of molecular descriptors and different statistical regression ways have been proposed and successfully applied in developing of new drugs, thus QSAR method has been proven to be indispensable in not only the reliable prediction of specific properties of new compounds, but also the help to elucidate the possible molecular mechanism of the receptorligand interactions. Here, we review the recent developments in QSAR and their applications in rational drug design, focusing on the reasonable selection of novel molecular descriptors and the construction of predictive QSAR models by the help of advanced computational techniques.
Keywords: 2D-QSAR, 3D-QSAR, molecular descriptors, rational drug design, binding model
Current Pharmaceutical Design
Title: Development of Quantitative Structure-Activity Relationships and Its Application in Rational Drug Design
Volume: 12 Issue: 35
Author(s): Guang-Fu Yang and Xiaoqin Huang
Affiliation:
Keywords: 2D-QSAR, 3D-QSAR, molecular descriptors, rational drug design, binding model
Abstract: Over forty years have elapsed since Hansch and Fujita published their pioneering work of quantitative structure- activity relationships (QSAR). Following the introduction of Comparative Molecular Field Analysis (CoMFA) by Cramer in 1998, other three-dimensional QSAR methods have been developed. Currently, combination of classical QSAR and other computational techniques at three-dimensional level is of greatest interest and generally used in the process of modern drug discovery and design. During the last several decades, a number of different mythologies incorporating a range of molecular descriptors and different statistical regression ways have been proposed and successfully applied in developing of new drugs, thus QSAR method has been proven to be indispensable in not only the reliable prediction of specific properties of new compounds, but also the help to elucidate the possible molecular mechanism of the receptorligand interactions. Here, we review the recent developments in QSAR and their applications in rational drug design, focusing on the reasonable selection of novel molecular descriptors and the construction of predictive QSAR models by the help of advanced computational techniques.
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Cite this article as:
Yang Guang-Fu and Huang Xiaoqin, Development of Quantitative Structure-Activity Relationships and Its Application in Rational Drug Design, Current Pharmaceutical Design 2006; 12 (35) . https://dx.doi.org/10.2174/138161206779010431
DOI https://dx.doi.org/10.2174/138161206779010431 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
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