title: Exploring chemical space for drug discovery using the chemical universe database.
abstract: Herein we review our recent efforts in searching for bioactive ligands by enumeration and virtual screening of the unknown chemical space of small molecules. Enumeration from first principles shows that almost all small molecules (>99.9%) have never been synthesized and are still available to be prepared and tested. We discuss open access sources of molecules, the classification and representation of chemical space using molecular quantum numbers (MQN), its exhaustive enumeration in form of the chemical universe generated databases (GDB), and examples of using these databases for prospective drug discovery. MQN-searchable GDB, PubChem, and DrugBank are freely accessible at www.gdb.unibe.ch.
authors.affiliation: Department of Chemistry and Biochemistry, University of Berne , Freiestrasse 3, 3012 Berne, Switzerland. jean-louis.reymond@ioc.unibe.ch
authors.forename: Jean-Louis
authors.initials: JL
authors.lastname: Reymond
authors.forename: Mahendra
authors.initials: M
authors.lastname: Awale
mesh_terms: D000818:Animals; D062126:Databases, Chemical; D055808:Drug Discovery / Q000379:methods*; D004353:Drug Evaluation, Preclinical; D006801:Humans; D008024:Ligands; D009448:Neurochemistry; D054852:Small Molecule Libraries; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D054852:Small Molecule Libraries