title: Novel technologies for virtual screening.
abstract: There are several methods for virtual screening of databases of small organic compounds to find tight binders to a given protein target. Recent reviews in Drug Discovery Today have concentrated on screening by docking and by pharmacophore searching. Here, we complement these reviews by focusing on virtual screening methods that are based on analyzing ligand similarity on a structural level. Specifically, we concentrate on methods that exploit structural properties of the complete ligand molecules, as opposed to using just partial structural templates, such as pharmacophores. The in silico procedure of virtual screening (VS) and its relationship to the experimental procedure, HTS, is discussed, new developments in the field are summarized and perspectives on future research are offered.
authors.affiliation: Max-Planck Institute for Informatics, Stuhlsatzenhausweg 85, 66123 Saarbrücken, Germany. lengauer@mpi-sb.mpg.de
authors.forename: Thomas
authors.initials: T
authors.lastname: Lengauer
authors.forename: Christian
authors.initials: C
authors.lastname: Lemmen
authors.forename: Matthias
authors.initials: M
authors.lastname: Rarey
authors.forename: Marc
authors.initials: M
authors.lastname: Zimmermann
mesh_terms: D020650:Combinatorial Chemistry Techniques; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008958:Models, Molecular; D008968:Molecular Conformation; D013329:Structure-Activity Relationship