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Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory
Author(s) -
Exner Thomas E.,
Keil Matthias,
Brickmann Jürgen
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10086
Subject(s) - complementarity (molecular biology) , molecule , characterization (materials science) , surface (topology) , representation (politics) , hydrogen bond , molecular dynamics , density functional theory , lipophilicity , chemical physics , set (abstract data type) , computational chemistry , biological system , materials science , computer science , chemistry , nanotechnology , physics , mathematics , quantum mechanics , stereochemistry , geometry , genetics , politics , political science , law , biology , programming language
A new method for the characterization of molecules based on the model approach of molecular surfaces is presented. We use the topographical properties of the surface as well as the electrostatic potential, the local lipophilicity/hydrophilicity, and the hydrogen bond density on the surface for characterization. The definition and the calculation method for these properties are reviewed shortly. The surface is segmented into overlapping patches with similar molecular properties. These patches can be used to represent the characteristic local features of the molecule in a way that is beyond the atomistic resolution but can nevertheless be applied for the analysis of partial similarities of different molecules as well as for the identification of molecular complementarity in a very general sense. The patch representation can be used for different applications, which will be demonstrated in subsequent articles. © 2002 Wiley Periodicals, Inc. J Comput Chem 12: 1176–1187, 2002