title: Molecule-pharmacophore superpositioning and pattern matching in computational drug design.
abstract: Three-dimensional (3D) pharmacophore modeling is a technique for describing the interaction of a small molecule ligand with a macromolecular target. Since chemical features in a pharmacophore model are well known and highly transparent for medicinal chemists, these models are intuitively understandable and have been increasingly successful in computational drug discovery in the past few years. The performance and applicability of pharmacophore modeling depends on two main factors: the definition and placement of pharmacophoric features and the alignment techniques used to overlay 3D pharmacophore models and small molecules. An overview of key technologies and latest developments in the area of 3D pharmacophores is given and provides insight into different approaches as implemented by the 3D pharmacophore modeling packages like Catalyst, MOE, Phase and LigandScout.
authors.affiliation: Inte:Ligand GmbH, Mariahilferstrasse 74B/11, 1070 Vienna, Austria. wolber@inteligand.com
authors.forename: Gerhard
authors.initials: G
authors.lastname: Wolber
authors.forename: Thomas
authors.initials: T
authors.lastname: Seidel
authors.forename: Fabian
authors.initials: F
authors.lastname: Bendix
authors.forename: Thierry
authors.initials: T
authors.lastname: Langer
mesh_terms: D000465:Algorithms; D017076:Computer-Aided Design; D015195:Drug Design; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands