Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment
Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment
A pattern recognition algorithm for the alignment of drug-like molecules has been implemented. The method is based on the calculation of quantum mechanical derived local properties defined on a molecular surface. This approach has been shown to be very useful in attempting to derive generalized, non-atom based representations of molecular structure.
The visualization of these surfaces is described together with details of the methodology developed for their use in molecular overlay and similarity calculations. In addition, this paper also introduces an additional local property, the local curvature (C L), which can be used together with the quantum mechanical properties to describe the local shape. The method is exemplified using some problems representing common tasks encountered in molecular similarity.
molecular modeling, molecular similarity, pattern recognition, QSAR, quantum mechanics
49-57
Hudson, Brian D.
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Whitley, David C.
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Ford, Martyn G.
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Swain, Martin
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Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
January 2008
Hudson, Brian D.
a51226e0-b518-4b87-ac9f-43ff4d857608
Whitley, David C.
31e68eb4-b4bb-4a93-93e4-6c74f370ea7d
Ford, Martyn G.
a38564e3-a0e6-4cb8-91f8-1e92bf9347bd
Swain, Martin
afe894da-306d-4c94-bbf7-7f7284b37af6
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Hudson, Brian D., Whitley, David C., Ford, Martyn G., Swain, Martin and Essex, Jonathan W.
(2008)
Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment.
Journal of Molecular Modeling, 14 (1), .
(doi:10.1007/s00894-007-0251-2).
Abstract
A pattern recognition algorithm for the alignment of drug-like molecules has been implemented. The method is based on the calculation of quantum mechanical derived local properties defined on a molecular surface. This approach has been shown to be very useful in attempting to derive generalized, non-atom based representations of molecular structure.
The visualization of these surfaces is described together with details of the methodology developed for their use in molecular overlay and similarity calculations. In addition, this paper also introduces an additional local property, the local curvature (C L), which can be used together with the quantum mechanical properties to describe the local shape. The method is exemplified using some problems representing common tasks encountered in molecular similarity.
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Published date: January 2008
Keywords:
molecular modeling, molecular similarity, pattern recognition, QSAR, quantum mechanics
Identifiers
Local EPrints ID: 149397
URI: http://eprints.soton.ac.uk/id/eprint/149397
ISSN: 1610-2940
PURE UUID: 2ef528d5-b707-4b37-8e8c-32a761971d8c
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Date deposited: 30 Apr 2010 08:58
Last modified: 14 Mar 2024 02:37
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Contributors
Author:
Brian D. Hudson
Author:
David C. Whitley
Author:
Martyn G. Ford
Author:
Martin Swain
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