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Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment

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
1610-2940
49-57
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.
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), 49-57. (doi:10.1007/s00894-007-0251-2).

Record type: Article

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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More information

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
ORCID for Jonathan W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 30 Apr 2010 08:58
Last modified: 20 Jul 2019 01:20

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