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DRUG DISCOVERY TODAY TECHNOLOGIES Drug Discovery Today Technologies.pdf

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DRUG DISCOVERY TODAY TECHNOLOGIES Drug Discovery Today Technologies

DRUG DISCOVERY TODAY Drug Discovery Today: Technologies Vol. 1, No. 4 2004 Editors-in-Chief Kelvin Lam – Pfizer, Inc., USA Henk Timmerman – Vrije Universiteit, The Netherlands Lead profilingTECHNOLOGIESIn silico prediction of drug safety: despite progress there is abundant room for improvement William J. Egan*, Gregor Zlokarnik, Peter D.J. Grootenhuis Vertex Pharmaceuticals, 130 Waverly Street, Cambridge, MA 02139, USAPredictive models for drug safety are crucial for helping to avoid costly late-stage failures. We review recent work on models for genotoxicity, liver toxicity, CYP450 inhibition and cardiotoxicity. These models have improved somewhat in recent years, and research has expanded into new frontiers, such as the prediction of liver toxicity. However, much more needs to be done.*Corresponding author: Present address: Novartis Institutes for BioMedical Research, 250 Massachusetts Avenue 6C115, Cambridge, MA 02139, USA (W.J. Egan) william.egan@ 1740-6749/$ 2004 Elsevier Ltd. All rights reserved. DOI: 10.1016/j.ddtec.2004.11.002Section Editors: Han van de Waterbeemd, Christopher Kohl – Pfizer Global Research Development, Sandwich Laboratories, PDM (Pharmacokinetics, Dynamics and Metabolism), Sandwich, Kent, UK CT13 9NJ Pharmaceutical companies have to establish the safety of their medicines during the drug development program. In the past, specific safety issues such as QTc elongation or hepatoxicity have only been recognized in late-stage clinical development or even only after market introduction. Reliable in silico filters for these untoward effects would greatly improve drug candidate survival and benefit the ultimate goal of making drug therapy safer. William J. Egan, Gregor Zlokarnik and Peter. D.J. Grootenhuis have long standing experience in ADMET in silico modeling within the pharmaceutical industry. They review the state of the art in computational approaches for identifying genotoxicity, hepatoxicity, cardiotoxicity and cytochrome P-450 inhibitio