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. 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. https://smartgraph.ncats.io/.

中文翻译：

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SmartGraph：网络药理学研究平台


药物发现研究需要纳入网络药理学概念，同时探索药物-靶点和靶点-靶点相互作用的复杂环境。这项任务需要集成高质量生物医学数据、分析和预测工作流程以及高效可视化的解决方案。 SmartGraph 是一个创新平台，利用 Neo4j 图形数据库、Angular Web 框架、RxJS 异步事件库和 D3 可视化等最先进的技术来实现这些目标。 SmartGraph 框架集成了高质量的生物活性数据和生物途径信息，形成了一个由 271,098 个独特化合物和 2018 年目标之间定义的 420,526 个独特化合物-目标相互作用组成的知识库。然后，SmartGraph 根据从这些化合物中提取的 63,783 个 Bemis-Murcko 支架进行生物活性预测。通过几个用例，我们说明了如何使用 SmartGraph 生成假设来阐明作用机制、药物再利用和脱靶预测。 https://smartgraph.ncats.io/。