Abstract
Although there are many more receptor structures than there were in the 1970s and 1980s, drug discovery remains dominated by empirical screening and substrate-based drug design. Computer-aided drug design methods have become value-adding disciplines that now contribute to the early stage of the drug discovery process [1, 2]. Computational methods encompass all aspects of drug discovery from target assessment to lead optimization. The computational strategy varies from case to case and can be influenced by several situational variables: lead hunting or lead optimization, requirement for a novel lead class, type of biological assay, structural information available, known classes of ligands, allocated chemistry resources … Today, drug discovery is still a complex and approximate science. Thus, incorporating knowledgebased approaches like ligand-based screenings may bias the process towards success. This review describes these strategies with practical applications and presents future perspectives of ligand-based screening.
Keywords: Virtual screening, ligands, MCS, fingerprints, pharmacophore, molecular shape, descriptors, molecular similarity
Current Computer-Aided Drug Design
Title: Ligand-Based Approaches in Virtual Screening
Volume: 4 Issue: 3
Author(s): Dominique Douguet
Affiliation:
Keywords: Virtual screening, ligands, MCS, fingerprints, pharmacophore, molecular shape, descriptors, molecular similarity
Abstract: Although there are many more receptor structures than there were in the 1970s and 1980s, drug discovery remains dominated by empirical screening and substrate-based drug design. Computer-aided drug design methods have become value-adding disciplines that now contribute to the early stage of the drug discovery process [1, 2]. Computational methods encompass all aspects of drug discovery from target assessment to lead optimization. The computational strategy varies from case to case and can be influenced by several situational variables: lead hunting or lead optimization, requirement for a novel lead class, type of biological assay, structural information available, known classes of ligands, allocated chemistry resources … Today, drug discovery is still a complex and approximate science. Thus, incorporating knowledgebased approaches like ligand-based screenings may bias the process towards success. This review describes these strategies with practical applications and presents future perspectives of ligand-based screening.
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Cite this article as:
Douguet Dominique, Ligand-Based Approaches in Virtual Screening, Current Computer-Aided Drug Design 2008; 4 (3) . https://dx.doi.org/10.2174/157340908785747456
DOI https://dx.doi.org/10.2174/157340908785747456 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
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