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Three-dimensional quantitative structure - Activity relationships from tuned molecular quantum similarity measures: Prediction of the corticosteroid-binding globulin binding affinity for a steroid family

Abstract:

Predictive models based on tuned molecular quantum similarity measures and their application to obtain quantitative structure - activity relationships (QSAR) are described. In the present paper, the corticosteroid-binding globulin binding affinity of a 31 steroid family is studied by means of a multilinear regression using molecular descriptors derived from mixed steric - electrostatic quantum similarity matrixes as parameters, obtaining satisfactory predictions. A systematic procedure to treat outliers by using triple-density quantum similarity measures is also presented. This method depicts an alternative to the grid-based QSAR techniques, providing a consistent approach that avoids problematic result dependency on the grid parameters.