title: Ligand-target interaction-based weighting of substructures for virtual screening.
abstract: A methodology is introduced to assign energy-based scores to two-dimensional (2D) structural features based on three-dimensional (3D) ligand-target interaction information and utilize interaction-annotated features in virtual screening. Database molecules containing such fragments are assigned cumulative scores that serve as a measure of similarity to active reference compounds. The Interaction Annotated Structural Features (IASF) method is applied to mine five high-throughput screening (HTS) data sets and often identifies more hits than conventional fragment-based similarity searching or ligand-protein docking.
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Dahlmannstrasse 2, Bonn, Germany.
authors.forename: Thomas J
authors.initials: TJ
authors.lastname: Crisman
authors.forename: Mihiret T
authors.initials: MT
authors.lastname: Sisay
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D011506:Proteins / Q000737:chemistry; D013358:Subject Headings
chemical_list: D008024:Ligands; D011506:Proteins