Abstract
Grid-based methods are widely used for evaluation of conformations in automated docking and other techniques of structure-based drug design. Traditional non-directional and directional methods for evaluating hydrogen bonds in these methods, however, yield improper interactions in cases with adjacent hydrogen bonds, such as those that mediate base pairing in nucleic acids. An improved method of calculating hydrogen bond potentials is reported here, which predicts the proper geometry for ligands that form multiple hydrogen bonds with receptors.
Keywords: hydrogen bond directionality, automated docking, grid-based energy evaluation
Letters in Drug Design & Discovery
Title: Grid-Based Hydrogen Bond Potentials with Improved Directionality
Volume: 1 Issue: 2
Author(s): Ruth Huey, David S. Goodsell, Garrett M. Morris and Arthur J. Olson
Affiliation:
Keywords: hydrogen bond directionality, automated docking, grid-based energy evaluation
Abstract: Grid-based methods are widely used for evaluation of conformations in automated docking and other techniques of structure-based drug design. Traditional non-directional and directional methods for evaluating hydrogen bonds in these methods, however, yield improper interactions in cases with adjacent hydrogen bonds, such as those that mediate base pairing in nucleic acids. An improved method of calculating hydrogen bond potentials is reported here, which predicts the proper geometry for ligands that form multiple hydrogen bonds with receptors.
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Cite this article as:
Huey Ruth, Goodsell S. David, Morris M. Garrett and Olson J. Arthur, Grid-Based Hydrogen Bond Potentials with Improved Directionality, Letters in Drug Design & Discovery 2004; 1 (2) . https://dx.doi.org/10.2174/1570180043485581
DOI https://dx.doi.org/10.2174/1570180043485581 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
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