ChemMedChem. 2007 Jun;2(6):874-80.

Modeling promiscuity based on in vitro safety pharmacology profiling data.

Azzaoui K, Hamon J, Faller B, Whitebread S, Jacoby E, Bender A, Jenkins JL, Urban L.

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CPC/LFP/MLI, Novartis Institutes for Biomedical Research, Novartis Pharma AG, Postfach, 4002 Basel, Switzerland. kamal.azzaoui@novartis.com

Abstract

This study describes a method for mining and modeling binding data obtained from a large panel of targets (in vitro safety pharmacology) to distinguish differences between promiscuous and selective compounds. Two naïve Bayes models for promiscuity and selectivity were generated and validated on a test set as well as publicly available drug databases. The model shows a higher score (lower promiscuity) for marketed drugs than for compounds in early development or compounds that failed during clinical development. Such models can be used in triaging high-throughput screening data or for lead optimization.

PMID:: 17492703; [PubMed - indexed for MEDLINE]

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Modeling promiscuity based on in vitro safety pharmacology profiling data.

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