title: Shapelets: possibilities and limitations of shape-based virtual screening.
abstract: Complementarity of molecular surfaces is crucial for molecular recognition. A method for representation of molecular shape is presented. We decompose the molecular surface into commensurate patches with defined shape by fitting hyperbolical paraboloids onto a triangulated isosurface of the Gaussian model of a molecule. As a result of this decomposition we obtain a 3D graph representation of the molecular shape, which can be used for complete and partial shape matching and isosteric group searching. To point out the possibilities and limitations of shape-only models, we challenged our method by three scenarios in a virtual screening contest: rigid body alignment, consensus shape filtering, and target-specific screening.
authors.affiliation: Johann Wolfgang Goethe-Universität, Beilstein Endowed Chair for Cheminformatics, Institut für Organische Chemie und Chemische Biologie, Siesmayerstr 70, D-60323, Frankfurt am Main, Germany.
authors.forename: Ewgenij
authors.initials: E
authors.lastname: Proschak
authors.forename: Matthias
authors.initials: M
authors.lastname: Rupp
authors.forename: Swetlana
authors.initials: S
authors.lastname: Derksen
authors.forename: Gisbert
authors.initials: G
authors.lastname: Schneider