title: Analyzing Promiscuity at the Level of Active Compounds and Targets.
abstract: In the context of polypharmacology, promiscuity is defined as the ability of small molecules to specifically interact with multiple targets. In addition, promiscuity can also be viewed as a characteristic feature of targets by considering their ability to recognize structurally diverse molecules as well as compounds with multi-target activities. Promiscuity estimates can be obtained through systematic mining of compound activity data. Currently available volumes of activity data are so large that it should be possible to derive statistically sound trends from their analysis. However, confidence criteria must be carefully considered when drawing conclusions from compound data mining. Herein, the results of recent promiscuity analyses are presented in context, including studies that view promiscuity from a target perspective.
authors.affiliation: Department of Life Science Informatics, Bonn-Aachen International Center for Information Technology, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, D-53113, Bonn, Germany).
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D057225:Data Mining / Q000379:methods; D015195:Drug Design; D006801:Humans; D008024:Ligands; D015394:Molecular Structure; D064798:Polypharmacology; D011485:Protein Binding / Q000502:physiology; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000378:metabolism*; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D054852:Small Molecule Libraries
keywords: Active compounds; compound activity data; data mining; polypharmacology; promiscuity; targets