Chemoinformatic analysis as a tool for prioritization of trypanocidal marine derived lead compounds

化学信息学分析作为优先筛选锥虫性海洋衍生先导化合物的工具

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作者:Yunjiang Feng, Marc Campitelli, Rohan A Davis, Ronald J Quinn

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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