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bioRxiv · 10.1101/707869

SmartGraph: A Network Pharmacology Investigation Platform

Zahoranszky-Kohalmi, G.·Sheils, T.·Oprea, T. I.
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Abstract

MotivationDrug discovery investigations need to incorporate network pharmacology concepts while navigating the complex landscape of drug-target and target-target interactions. This task requires solutions that integrate high-quality biomedical data, combined with analytic and predictive workflows as well as efficient visualization. SmartGraph is an innovative platform that utilizes state-of-the-art technologies such as a Neo4j graph-database, Angular web framework, RxJS asynchronous event library and D3 visualization to accomplish these goals.\n\nResultsThe SmartGraph framework integrates high quality bioactivity data and biological pathway information resulting in a knowledgebase comprised of 420,526 unique compound-target interactions defined between 271,098 unique compounds and 2,018 targets. SmartGraph then performs bioactivity predictions based on the 63,783 Bemis-Murcko scaffolds extracted from these compounds. Through several use-cases, we illustrate the use of SmartGraph to generate hypotheses for elucidating mechanism-of-action, drug-repurposing and off-target prediction.\n\nAvailabilityhttps://smartgraph.ncats.io/

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Zahoranszky-Kohalmi, G., Sheils, T., Oprea, T. I.. 2019-07-19. SmartGraph: A Network Pharmacology Investigation Platform. https://doi.org/10.1101/707869

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