title: Structure-Based Pharmacophores for Virtual Screening.
abstract: Pharmacophores describe the spatial arrangement of essential interactions in a receptor-ligand complex. Although highly established in ligand-based virtual screening, the application of pharmacophores for in absence of a ligand is more sophisticated. This article summarizes the recent approaches to derive and evaluate pharmacophore models using only limited information (e.g. a homology model of the binding site). A range of different methodologies including geometrical and/or potential-based methods and successes in the application to virtual screening problems are described. Advantages and current limitations of the state-of-the-art methods and future perspectives for development are discussed in this publication.
authors.affiliation: Institute for Translational Oncology (TrOn), Gutenberg University Mainz, Langenbeckstr. 1, Building 708, D-55131 Mainz.
authors.forename: Martin
authors.initials: M
authors.lastname: Löwer
authors.affiliation: Institute of Pharmaceutical Chemistry, LiFF/OSF/ZAFES, Goethe University of Frankfurt, Max-von-Laue Str. 9, D-60438 Frankfurt phone: +49 69 798 29301. proschak@pharmchem.uni-frankfurt.de.
authors.forename: Ewgenij
authors.initials: E
authors.lastname: Proschak
keywords: Molecular modeling; Pharmacophore; Structure-based drug design; Virtual screening