title: Novel chemical space exploration via natural products.
abstract: Natural products (NPs) are a rich source of novel compound classes and new drugs. In the present study we have used the chemical space navigation tool ChemGPS-NP to evaluate the chemical space occupancy by NPs and bioactive medicinal chemistry compounds from the database WOMBAT. The two sets differ notably in coverage of chemical space, and tangible leadlike NPs were found to cover regions of chemical space that lack representation in WOMBAT. Property based similarity calculations were performed to identify NP neighbors of approved drugs. Several of the NPs revealed by this method were confirmed to exhibit the same activity as their drug neighbors. The identification of leads from a NP starting point may prove a useful strategy for drug discovery in the search for novel leads with unique properties.
authors.affiliation: Department of Medicinal Chemistry, Division of Pharmacognosy, BMC, Uppsala University, Uppsala, Sweden.
authors.forename: Josefin
authors.initials: J
authors.lastname: Rosén
authors.forename: Johan
authors.initials: J
authors.lastname: Gottfries
authors.forename: Sorel
authors.initials: S
authors.lastname: Muresan
authors.forename: Anders
authors.initials: A
authors.lastname: Backlund
authors.forename: Tudor I
authors.initials: TI
authors.lastname: Oprea
mesh_terms: D001688:Biological Products / Q000737:chemistry; D003196:Computer Graphics; D016208:Databases, Factual; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry; D013329:Structure-Activity Relationship
chemical_list: D001688:Biological Products; D004364:Pharmaceutical Preparations