Novel chemical space exploration via natural products
2009 (English)In: Journal of Medicinal Chemistry, ISSN 0022-2623, E-ISSN 1520-4804, Vol. 52, no 7, 1953-1962 p.Article in journal (Refereed) Published
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 notable in coverage of chemical space, and tangible lead-like NPs were found to cover regions of chemical space that lack representation in WOMBAT. Property based similarity calculations were performed to identify NP neighbours of approved drugs. Several of the NPs revealed by this method, were confirmed to exhibit the same activity as their drug neighbours. 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.
Place, publisher, year, edition, pages
2009. Vol. 52, no 7, 1953-1962 p.
ChemGPS-NP, chemical space, natural product
Research subject Pharmacognosy
IdentifiersURN: urn:nbn:se:uu:diva-89351DOI: 10.1021/jm801514wISI: 000264835800017PubMedID: 19265440OAI: oai:DiVA.org:uu-89351DiVA: diva2:160196