SmartGraph: a network pharmacology investigation platform.
Ontology highlight
ABSTRACT: Motivation
Drug 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.Results
The 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 2018 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.Availability
https://smartgraph.ncats.io/.
SUBMITTER: Zahoranszky-Kohalmi G
PROVIDER: S-EPMC6974502 | biostudies-literature | 2020 Jan
REPOSITORIES: biostudies-literature
Publications
SmartGraph: a network pharmacology investigation platform.
Zahoránszky-Kőhalmi Gergely G Sheils Timothy T Oprea Tudor I TI
Journal of cheminformatics 20200121 1
<h4>Motivation</h4>Drug 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 eve ...[more]
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