CoMFA and CoMSIA 3D QSAR Models for a Series of Cyclic Imides with Analgesic Activity

D.   M.   Borchhardt; A.   D.   Andricopulo

doi:10.2174/157340609787049299

Abstract

Three-dimensional quantitative structure-activity relationships (3D-QSAR) were performed for a series of analgesic cyclic imides using the CoMFA and CoMSIA methods. Significant correlation coefficients (CoMFA, r2 = 0.95 and q2 = 0.72; CoMSIA, r2 = 0.96 and q2 = 0.76) were obtained, and the generated models were externally validated using test sets. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel cyclic imides having improved analgesic activity.

Keywords: QSAR, imides, medicinal chemistry, drug design

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Medicinal Chemistry

Title: CoMFA and CoMSIA 3D QSAR Models for a Series of Cyclic Imides with Analgesic Activity

Volume: 5 Issue: 1

Author(s): D. M. Borchhardt and A. D. Andricopulo

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Keywords: QSAR, imides, medicinal chemistry, drug design

Abstract: Three-dimensional quantitative structure-activity relationships (3D-QSAR) were performed for a series of analgesic cyclic imides using the CoMFA and CoMSIA methods. Significant correlation coefficients (CoMFA, r2 = 0.95 and q2 = 0.72; CoMSIA, r2 = 0.96 and q2 = 0.76) were obtained, and the generated models were externally validated using test sets. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel cyclic imides having improved analgesic activity.

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Borchhardt M. D. and Andricopulo D. A., CoMFA and CoMSIA 3D QSAR Models for a Series of Cyclic Imides with Analgesic Activity, Medicinal Chemistry 2009; 5 (1) . https://dx.doi.org/10.2174/157340609787049299