Dataset Information

SmartGraph: a network pharmacology investigation platform.

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

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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]

PMID: 33430980

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Dataset Information

SmartGraph: a network pharmacology investigation platform.

Motivation

Results

Availability

Publications

SmartGraph: a network pharmacology investigation platform.

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