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Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones by Barun Bhhatarai ; Rajni Garg ; Paola Gramatica is a Computer Science article available to read on EtoBox.

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## Abstract Two parallel approaches for quantitative structure‐activity relationships (QSAR) are predominant in literature, one guided by mechanistic methods (including read‐across) and another by the use of statistical methods. To bridge the gap between these two approaches and to verify their main differences, a comparative study of mechanistically relevant and statistically relevant QSAR models, developed on a case study of 158 cycloalkyl‐pyranones, biologically active on inhibition (__K__~i~) of HIV protease, was performed. Firstly, Multiple Linear Regression (MLR) based models were developed starting from a limited amount of molecular descriptors which were widely proven to have mechanistic interpretation. Then robust and predictive MLR models were developed on the same set using two different statistical approaches unbiased of input descriptors. Development of models based on __Statistical I__ method was guided by stepwise addition of descriptors while Genetic Algorithm based selection of descriptors was used for the __Statistical II__. Internal validation, the standard error of the estimate, and Fisher’s significance test were performed for both the statistical models. In ad

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Author

Barun Bhhatarai ; Rajni Garg ; Paola Gramatica

Publisher

Wiley (John Wiley & Sons); Wiley - VCH Verlag GmbH & CO. KGaA; Wiley (ISSN 1868-1743)

Published

2010

Language

EN

Field

Computer Science (Physical Sciences)