A comparative molecular field analysis (CoMFA) model, employing standard steric and electrostatic fields, is able to predict the hydrophobic/hydrophilic balance, expressed as reverse-phase HPLC capacity factor, for a series of both naturally occurring and semisynthetic bile acids. The very high values of cross-validated R-2 (Q(2)) demonstrate that the CoMFA method can give useful information on the hydrophobic balance of newly synthesized bile acids.
Evaluation of Hydrophobic/Hydrophilic Balance of Bile Acids by Comparative Molecular Field Analysis (CoMFA)
COSTANTINO, Gabriele;NATALINI, Benedetto;PELLICCIARI, Roberto;
2000
Abstract
A comparative molecular field analysis (CoMFA) model, employing standard steric and electrostatic fields, is able to predict the hydrophobic/hydrophilic balance, expressed as reverse-phase HPLC capacity factor, for a series of both naturally occurring and semisynthetic bile acids. The very high values of cross-validated R-2 (Q(2)) demonstrate that the CoMFA method can give useful information on the hydrophobic balance of newly synthesized bile acids.File in questo prodotto:
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