Chemoinformatic Analysis as a Tool for Prioritization of Trypanocidal Marine Derived Lead Compounds

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Feng, Yunjiang
Campitelli, Marc
Davis, Rohan A
Quinn, Ronald J
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2014
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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.

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Marine Drugs

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12

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3

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© 2014 by the authors; licensee MDPI, author. This is an Open Access article distributed under the terms of the Creative Commons Attribution 3.0 Unported (CC BY 3.0) License (http://creativecommons.org/licenses/by/3.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Biologically active molecules

Physical chemistry

Pharmacology and pharmaceutical sciences

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