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A Novel Approach To Identify Shared Fragments In Drugs And Natural Products, Ashkay Balasubramanya, Ishwor Thapa, Dhundy Raj Bastola, Dario Ghersi

Interdisciplinary Informatics Faculty Proceedings & Presentations

Fragment-based approaches have now become an important component of the drug discovery process. At the same time, pharmaceutical chemists are more often turning to the natural world and its extremely large and diverse collection of natural compounds to discover new leads that can potentially be turned into drugs. In this study we introduce and discuss a computational pipeline to automatically extract statistically overrepresented chemical fragments in therapeutic classes, and search for similar fragments in a large database of natural products. By systematically identifying enriched fragments in therapeutic groups, we are able to extract and focus on few fragments that are …