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- W2240815863 abstract ":: : novel non-nucleoside HIV-1 reverse transcriptase inhibitors in a phthalimide series were subjected to the three-dimensional quantitative structure-activity relationship (3D QSAR) studies using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The best predictive CoMFA model gave cross-validated r 2 (q 2 ) = 0.688, non-cross-validated r 2 = 0.996, included the highest occupied molecular orbital (HOMO) energies in addition to CoMFA fields, and the best predictive CoMSIA model has q 2 = 0.629, non-cross-validated r 2 = 0.994, included steric, electrostatic, hydrophobic and hydrogen bond acceptor fields. A test set of 12 compounds was used to determine the predictive value of the models. The calculated (predicted) and experimental inhibitory activities were well correlated. The analysis of the 3D contour maps from both CoMFA and CoMSIA models offer important structural insight into designing novel and more active compounds prior to their synthesis." @default.
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- W2240815863 date "2004-01-01" @default.
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- W2240815863 doi "https://doi.org/10.2306/scienceasia1513-1874.2004.30.089" @default.
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