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
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
Affiliation:
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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Cite this article as:
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
DOI https://dx.doi.org/10.2174/157340609787049299 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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