Beyond Filters: ADMET Risk™ for Multi-objective Drug Development

Authors: Zhang J, Clark RD, Fraczkiewicz R, Waldman M, Woltosz WS, Bolger MB
Conference: ACS
Keywords: absorption distribution metabolism and excretion (ADME), ADMET-risk, drug development
Software: ADMET Predictor®
Division: Simulations Plus

Abstract

ADMETThese thresholds, combined with classification models for over 40 metabolic and toxicological liabilities, enable us to calculate an aggregate risk score (ADMET Risk™)2•3 for any molecule. ADMET Risk goes beyond the “Rule of 5″ formulated by Lipinski et al.4 by identifying additional potential liabilities – points are added for predicted properties that exceed their threshold values or are classified as problematic. A list of mnemonic codes (ADMET Code ™)3 associated with the numerical score make it easy to identify each ·rule” violated by a given compound.

By Jinhua Zhang, Robert D. Clark, Robert Fraczkiewicz, Marvin Waldman, Walter S. Woltosz and Michael B. Bolger

ACS National Meeting in Boston, Massachuscetts, August 22-26, 2010