Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds.

Abstract

We have developed a drug discovery strategy that employs variable selection quantitative structure-activity relationship (QSAR) models for chemical database mining. The approach starts with the development of rigorously validated QSAR models obtained with the variable selection k nearest neighbor (kNN) method (or, in principle, with any other robust model… (More)

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