Computational Methods for the Identification and Optimisation of High Quality Leads

Author(s): Bernard Pirard

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 7 , Issue 4 , 2004

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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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Article Details

Year: 2004
Page: [271 - 280]
Pages: 10
DOI: 10.2174/1386207043328643
Price: $65

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