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- W2028798965 abstract "QSAR analysis of racemates is complicated if specific substituent-receptor interactions and, by that, specific spatial fits to the binding site result in individual but unknown activity differences of enantiomers, and even in structure-dependent changes of which is the more active configuration. In a first approximation, additivity of substituent contributions should be assumed instead of major conformational effects. Then, Free-Wilson analysis (FWA) can be used as preprocessing tool to reduce a starting set of all pairs of enantiomers into a final series of the probably (more) active configurations. A stepwise “leave-one-isomer-out” approach is applied, where the model is successively improved by checking all remaining pairs and leaving out one enantiomer, determined by a special criterion of poorest prediction, in each step. The final model is given by the maximal F value. This approach was applied to histamine H1 antagonistic activity (pKB, guinea pig ileum) of 19 racemic and six non-chiral phenyl-halogenated N-(diphenylpropyl)-N′-(imidazolylpropyl)guanidines. Based on only eight variables because of additivity of meta and para contributions, the starting model with n = 44, r2 = 0.29, s = 0.52, F = 1.8, r2-PRESS = −0.14 has been improved to a final one with n = 31 (only six remaining pairs), r2 = 0.84, s = 0.24, F=14.0, r2-PRESS = 0.65. Additionally, each of the successive series was submitted to CoMFA. Statistical parameters of the parallel CoMFA and FWA models are closely related. QSAR results obtained with both methods correspond to well-known structure-activity relationships of diphenhydramine-like H1 antagonists. A direct application of the leave-one-isomer-out strategy to CoMFA was less successful." @default.
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- W2028798965 date "1997-01-01" @default.
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- W2028798965 title "Stepwise Leave-One-Isomer-Out Free-Wilson Approaches as Preprocessing Tools in QSAR Analysis of Racemates" @default.
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- W2028798965 doi "https://doi.org/10.1002/qsar.19970160103" @default.
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