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- Title
Chemoinformatic Analysis as a Tool for Prioritization of Trypanocidal Marine Derived Lead Compounds.
- Authors
Yunjiang Feng; Campitelli, Marc; Davis, Rohan A.; Quinn, Ronald J.
- Abstract
Marine trypanocidal natural products are, most often, reported with trypanocidal activity and selectivity against human cell lines. The triaging of hits requires a consideration of chemical tractability for drug development. We utilized a combined Lipinski's rule-of-five, chemical clustering and ChemGPS-NP principle analysis to analyze a set of 40 antitrypanosomal natural products for their drug like properties and chemical space. The analyses identified 16 chemical clusters with 11 well positioned within drug-like chemical space. This study demonstrated that our combined analysis can be used as an important strategy for prioritization of active marine natural products for further investigation.
- Subjects
CHEMINFORMATICS; NATURAL products; LEAD compounds; DRUG development; RAW materials
- Publication
Marine Drugs, 2014, Vol 12, Issue 3, p1169
- ISSN
1660-3397
- Publication type
Article
- DOI
10.3390/md12031169