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

[ Vol. 5 , Issue. 1 ]

Author(s):

D. M. Borchhardt and A. D. Andricopulo   Pages 66 - 73 ( 8 )

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

Affiliation:

Laboratorio de Quimica Medicinal e Computacional, Centro de Biotecnologia Molecular Estrutural, Instituto de FĂ­sica de Sao Carlos, Universidade de Sao Paulo, 13566-970, Sao Carlos-SP, Brazil.



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