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Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data

✍ Scribed by Kamal Azzaoui; Jacques Hamon; Bernard Faller; Steven Whitebread; Edgar Jacoby; Andreas Bender; Jeremy L. Jenkins; Laszlo Urban

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 161 KB
Volume: 2
Category: Article
ISSN: 1860-7179
DOI: 10.1002/cmdc.200700036

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✦ Synopsis

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.

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