Abstract
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
Combinatorial Chemistry & High Throughput Screening
Title: Computational Methods for the Identification and Optimisation of High Quality Leads
Volume: 7 Issue: 4
Author(s): Bernard Pirard
Affiliation:
Keywords: lead discovery, lead optimisation, molecular descriptors, pharmacophores, quantitative structure-activity relationships
Abstract: 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.
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Cite this article as:
Pirard Bernard, Computational Methods for the Identification and Optimisation of High Quality Leads, Combinatorial Chemistry & High Throughput Screening 2004; 7 (4) . https://dx.doi.org/10.2174/1386207043328643
DOI https://dx.doi.org/10.2174/1386207043328643 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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