Metabophore-mediated retro-metabolic ('MeMeReMe') approach in drug design

Abstract

Preclinical toxicity assessments of new drugs require the use of in silico prediction techniques as ethics, cost, time, and complexity limit in vitro and in vivo methods. This review discusses the fundamental concepts of biophores especially toxicophores and their detection methodologies, tools and techniques, as well as ongoing challenges, and methods for overcoming them. This will guide the design community in manipulating lead compounds via a pre-determined pathway based on the MeMeReMe approach. The ideas discussed will be useful both for predicting toxicity and for de-risking leads through optimization.

Keywords: drug discovery; metabophores; retrometabolic; toxicity prediction; toxicophores.