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Mol Divers. 2006 Aug;10(3):405-14. Epub 2006 Aug 1.

A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis.

Author information

1
School of Chemical Engineering, National Technical University of Athens, Athens, Greece.

Abstract

A quantitative-structure activity relationship was obtained by applying Multiple Linear Regression Analysis to a series of 80 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine (HEPT) derivatives with significant anti-HIV activity. For the selection of the best among 37 different descriptors, the Elimination Selection Stepwise Regression Method (ES-SWR) was utilized. The resulting QSAR model (R (2) (CV) = 0.8160; S (PRESS) = 0.5680) proved to be very accurate both in training and predictive stages.

PMID:
16896545
DOI:
10.1007/s11030-005-9012-2
[Indexed for MEDLINE]

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