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PubMed · 10192946

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

D Robert·L Amat·R Carbó-Dorca
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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.

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In Vitro TechniquesModels, ChemicalQuantum TheoryRegression AnalysisReproducibility of ResultsStatic ElectricitySteroidsStructure-Activity RelationshipTranscortinComparative StudyJournal ArticleResearch Support, Non-U.S. Gov't

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D Robert, L Amat, R Carbó-Dorca. Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures: prediction of the corticosteroid-binding globulin binding affinity for a steroid family.. https://doi.org/10.1021/ci980410v

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