Zimmerlin, Alfred Gilbert and Kiffe, Michael (2013) Fixing clearance as early as lead optimization using high throughput in-vitro incubations in combination with exact mass detection and automatic structure elucidation of metabolites. Drug Discovery Today, 10 (1). d191-E198. ISSN 1740-6749

Abstract

New enabling MS technologies have made it possible to elucidate metabolic pathways present in ex-vivo (blood, bile and/or urine) or in vitro (liver microsomes, hepatocytes and/or S9) samples. When investigating samples from high throughput assays the challenge that the user is facing now is to extract the appropriate information and compile it so that it is understandable to all. Medicinal chemist may then design the next generation of (better) drug candidates combining the needs for potency and metabolic stability and their synthetic creativity. This review focuses on the comparison of these enabling MS technologies and the IT tools developed for their interpretation.

Item Type:	Article
Keywords:	Drug discovery, lead optimization, drug metabolism, metabolic stability, intrinsic clearance, cytochrome P450, soft spot identification, metabolite identification, exact mass, mass spectrometer, time of flight
Date Deposited:	13 Oct 2015 13:14
Last Modified:	13 Oct 2015 13:14
URI:	https://oak.novartis.com/id/eprint/7004