Summary
The results of the GRID-Comparative Molecular Field Analysis (CoMFA) were compared with those of the SYBYL-CoMFA in a study of benzodiazepines. The results demonstrate that the hydrogen bonding function using the GRID H2O probe in a CoMFA can successfully describe the hydrophobic effects of substituents without any bias or preconcept of their effects in the development.
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The terms GRID-CoMFA and SYBYL-CoMFA are used throughout this paper in order to distinguish the different force fields (GRIDS and SYBYL force fields, respectively) used in the CoMFA study. The term QSAR-CoMFA refers to the study where both the traditional QSAR and CoMFA methodologies are employed in order to investigate structure-activity relationships of a set of compounds.
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The originally reported standard error of the calibration was transformed into the root mean square of estimation calculated as described in the Methods section and reported in parentheses in order to compare the results.
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Kim, K.H., Greco, G., Novellino, E. et al. Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines. J Computer-Aided Mol Des 7, 263–280 (1993). https://doi.org/10.1007/BF00125502
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DOI: https://doi.org/10.1007/BF00125502