title: Molecular Formal Concept Analysis for compound selectivity profiling in biologically annotated databases.
abstract: Molecular Formal Concept Analysis (MolFCA), an adaptation of formal concept analysis from information theory, is introduced for the systematic comparison of the selectivity of a compound against multiple targets and the extraction of compounds with complex selectivity profiles from biologically annotated databases. In MolFCA, multiple selectivity queries involving the comparison of an arbitrary number of targets and compound potency values or ratios can be defined and applied in a sequential manner to retrieve compounds with desired selectivity against targets of interest. In MolFCA applications, we extract compounds from a public domain database that share selectivity profiles with known drugs or drug candidates and study structure-selectivity relationships.
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat Bonn, D-53113 Bonn, Germany.
authors.forename: Eugen
authors.initials: E
authors.lastname: Lounkine
authors.forename: Dagmar
authors.initials: D
authors.lastname: Stumpfe
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D061945:Caspase Inhibitors; D020169:Caspases / Q000378:metabolism; D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D004791:Enzyme Inhibitors / Q000378:metabolism / Q000494:pharmacology; D007168:IMP Dehydrogenase / Q000037:antagonists & inhibitors / Q000378:metabolism; D013379:Substrate Specificity
chemical_list: D061945:Caspase Inhibitors; D004791:Enzyme Inhibitors; D007168:IMP Dehydrogenase; D020169:Caspases