The emerging importance of predictive ADME simulation in drug discovery

Abstract

Absorption, distribution, metabolism and excretion (ADME) studies, are widely used in drug discovery to optimize the balance of properties necessary to convert leads into good medicines. However, throughput using traditional methods is now too low to support recent developments in combinatorial and library chemistry, which have generated many more molecules of interest. To the more enlightened practitioners of ADME science, this situation is generating both the problem and the solution: an opportunity is now forming, with the use of higher throughput ADME screens and computational models, to access this wide chemical diversity and to dissect out the rules that dictate a pharmacokinetic or metabolic profile. In the future we could see ADME properties designed-in from the first principles in drug design.