Computational Methods for the Identification and Optimisation of High Quality Leads
Bernard Pirard · Combinatorial Chemistry & High Throughput Screening · 2004
Lead identification and optimisation have evolved into multidimensional, multidisciplinary and information-driven processes. Herein, we review the contribution of computational chemistry to these processes. We focus on computational approaches developed for modelling biopharmaceutical properties, including in vitro activity, selectivity, absorption, distribution, metabolism, excretion and toxicity. Whenever possible, successful applications are mentioned. Keywords: lead discovery, lead optimisation, molecular descriptors, pharmacophores, quantitative structure-activity relationships