Novel Chemical Space Exploration via Natural Products
作者： Josefin Rosén , Johan Gottfries , Sorel Muresan , Anders Backlund , Tudor I. Oprea
DOI: 10.1021/JM801514W
关键词:
摘要: Natural products (NPs) are a rich source of novel compound classes and new drugs. In the present study we have used chemical space navigation tool ChemGPS-NP to evaluate occupancy by NPs bioactive medicinal chemistry compounds from database WOMBAT. The two sets differ notably in coverage space, tangible leadlike were found cover regions that lack representation Property based similarity calculations performed identify NP neighbors approved Several revealed this method confirmed exhibit same activity as their drug neighbors. identification leads starting point may prove useful strategy for discovery search with unique properties.
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