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CoMFA and CoMSIA studies on HIV-1 attachment inhibitors
- Source :
-
European Journal of Medicinal Chemistry . May2010, Vol. 45 Issue 5, p1792-1798. 7p. - Publication Year :
- 2010
-
Abstract
- Abstract: A series of human immunodeficiency virus type 1 (HIV-1) attachment inhibitors were subjected to ligand-based three-dimensional quantitative structure–activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model yielded satisfactory statistical data with the cross-validated q 2 value of 0.589 and the non-cross-validated r 2 value of 0.963. The cross-validated q 2 value of CoMSIA Model was 0.621 and the non-cross-validated r 2 value was 0.972. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 attachment inhibitors. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 02235234
- Volume :
- 45
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- European Journal of Medicinal Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 48720229
- Full Text :
- https://doi.org/10.1016/j.ejmech.2010.01.011