Abstract
The state of the art of various computational aspects of docking-based virtual screening of database of small molecules is presented. The review encompasses the different search algorithms and the scoring functions used in docking methods and their applications to protein and nucleic acid drug targets. Recent progress made in the development and application of methods to include target flexibility are summarized. The fundamental issues and challenges involved in comparing various docking methods are discussed. Limitations of current technologies as well as future prospects are presented.
Keywords: computational docking, nmr spectroscopy, virtual screening, diastereoisomers, receptor
Current Pharmaceutical Design
Title: Docking: Successes and Challenges
Volume: 11 Issue: 3
Author(s): Venkatraman Mohan, Alan C. Gibbs, Maxwell D. Cummings, Edward P. Jaeger and Renee L. DesJarlais
Affiliation:
Keywords: computational docking, nmr spectroscopy, virtual screening, diastereoisomers, receptor
Abstract: The state of the art of various computational aspects of docking-based virtual screening of database of small molecules is presented. The review encompasses the different search algorithms and the scoring functions used in docking methods and their applications to protein and nucleic acid drug targets. Recent progress made in the development and application of methods to include target flexibility are summarized. The fundamental issues and challenges involved in comparing various docking methods are discussed. Limitations of current technologies as well as future prospects are presented.
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Cite this article as:
Mohan Venkatraman, Gibbs C. Alan, Cummings D. Maxwell, Jaeger P. Edward and DesJarlais L. Renee, Docking: Successes and Challenges, Current Pharmaceutical Design 2005; 11 (3) . https://dx.doi.org/10.2174/1381612053382106
DOI https://dx.doi.org/10.2174/1381612053382106 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
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