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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Computational Methods for the Identification and Optimisation of High Quality Leads

Author(s): Bernard Pirard

Volume 7, Issue 4, 2004

Page: [271 - 280] Pages: 10

DOI: 10.2174/1386207043328643

Price: $65


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

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