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The 3D-QSAR method comparative molecular field analysis (CoMFA) involves the estimation of atomic partial charges as part of the process of calculating molecular electrostatic fields. Using 30 data sets from the literature the effect of using different common partial charge calculation methods on the predictivity (cross-validated R2) of CoMFA was studied.(More)
2D and 3D QSAR techniques are widely used in lead optimization-like processes. A compilation of 40 diverse data sets is described. It is proposed that these can be used as a common benchmark sample for comparisons of QSAR methodologies, primarily in terms of predictive ability. Use of this benchmark set will be useful for both assessment of new methods and(More)
Comparative molecular similarity indices analysis (CoMSIA) is a 3D quantitative structure-activity relationship technique used to determine structural and electronic features influencing biological activity. This proves particularly useful for facilitating lead optimization projects. This study aimed to compare CoMSIA models produced using different subsets(More)
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