Journal
CHEMICAL COMMUNICATIONS
Volume 53, Issue 14, Pages 2272-2274Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cc09693j
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- OPO-Foundation Zurich
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Exploring the full potential of bioactive natural products and phenotypic screening hits for drug discovery and design requires profound understanding of the macromolecular targets involved. We present a computational method for target prediction, and showcase its practical applicability, taking the marine anticancer compound (+/-)-marinopyrrole A as an example. With an overall accuracy of 67%, the ligand-based method employed identified the natural product as a potent glucocorticoid, cholecystokinin, and orexin receptor antagonist. The results of this study demonstrate the utility of fast computational target assessment for medicinal chemistry and chemical biology.
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