title: Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory
abstract: 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. 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
keyphrases: pattern recognition strategies molecular surfaces pattern generation fuzzy set theory model approach topographical properties electrostatic potential local lipophilicity/hydrophilicity lipophilicity hydrophilicity hydrogen bond density overlapping patches molecular properties local features atomistic resolution partial similarities molecular complementarity patch representation segmented surface