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- W2952051244 abstract "A three-dimensional quantitative structure activity relationship using the eigen value analysis (EVA) paradigm applied to 41 HIV-1 integrase inhibitors that inhibit integrase mediated cleavage (3‘-processing step) and integration (3‘-strand transfer step) in vitro was performed. The training set consisted of 35 molecules from five structurally diverse classes: salicylhydrazines, lichen acids, coumarins, quinones, and thiazolothiazepines. Models derived using semiempirical (MOPAC AM1 and PM3) calculated normal-mode frequencies were compared. The predictive ability of each resultant model was evaluated using a test set comprised of six molecules belonging to a different structural class: hydrazides. Models derived using AM1 method showed considerable internal as well as external predictivity (r2cv = 0.806, r2pred = 0.761 for 3‘-processing and r2cv = 0.677, r2pred = 0.591 for 3‘-strand transfer)." @default.
- W2952051244 created "2019-06-27" @default.
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- W2952051244 date "2010-05-22" @default.
- W2952051244 modified "2023-09-26" @default.
- W2952051244 title "ChemInform Abstract: Eigen Value Analysis of HIV-1 Integrase Inhibitors." @default.
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- W2952051244 doi "https://doi.org/10.1002/chin.200209272" @default.
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