A 4D-QSAR study on anti-HIV HEPT analogues.
We used the 4D-QSAR method coupled with the PLS analysis and uninformative variable elimination or its variants for the investigations of the antiviral activity of HEPT, a series of conformationally flexible molecules that bind HIV-1 reverse transcriptase. An analysis of several Hopfinger's and SOM-4D-QSAR models indicated that both methods yield comparable results. Generally, charge descriptors provide better modeling efficiency. We have shown that the method properly indicates the mode of interaction revealed by X-ray studies. It also allows us to calculate highly predictive QSAR models.
Bak
Andrzej
A
Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL-40-006 Katowice, Poland.
Polanski
Jaroslaw
J
D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*
D018894:Reverse Transcriptase Inhibitors