智能图应用程序编程接口：网络药理学环境中的编程知识挖掘

SmartGraph API: Programmatic Knowledge Mining in Network-Pharmacology Setting.

作者信息

Zahoránszky-Kőhalmi Gergely, Walker Brandon, Miller Nathan, Yang Brett, Penna Dhatri V L, Maine Jessica, Sheils Timothy, Wang Ke, King Jennifer, Sidky Hythem, Vuyyuru Sridhar, Soundarajan Jeyaraman, Michael Samuel G, Godfrey Alexander G, Oprea Tudor I

机构信息

National Center for Advancing Translational Sciences (NCATS/NIH), 9800 Medical Center Dr., Rockville, Maryland 20850, United States.

Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, New Mexico 87131, United States.

出版信息

J Chem Inf Model. 2024 Dec 23;64(24):9021-9026. doi: 10.1021/acs.jcim.4c00789. Epub 2024 Dec 4.

DOI:10.1021/acs.jcim.4c00789

PMID:39630926

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11683868/

Abstract

The recent SmartGraph platform facilitates the execution of complex drug-discovery workflows with ease in the network-pharmacology paradigm. However, at the time of its publication we identified the need for the development of an Application Programming Interface (API) that could promote biomedical data integration and hypothesis generation in an automated manner. This need was magnified at the time of the COVID-19 pandemic. This study addresses the absence of such an API. Accordingly, most functionalities of the original platform were implemented within the SmartGraph API. We demonstrate that by using the API it is possible to transform the original semiautomated workflow behind the Neo4COVID19 database to a fully automated one. The availability of the SmartGraph API lends a significant improvement to the programmatic integration of network-pharmacology-oriented knowledge graphs and analytics, as well as predictive functionalities and workflows.

摘要

最近的SmartGraph平台有助于在网络药理学范式中轻松执行复杂的药物发现工作流程。然而，在其发布之时，我们认识到需要开发一种应用程序编程接口（API），该接口能够以自动化方式促进生物医学数据整合和假设生成。在COVID-19大流行期间，这种需求变得更加迫切。本研究解决了此类API缺失的问题。因此，原始平台的大多数功能都在SmartGraph API中得以实现。我们证明，通过使用该API，可以将Neo4COVID19数据库背后的原始半自动工作流程转变为完全自动化的工作流程。SmartGraph API的可用性极大地改进了面向网络药理学的知识图谱与分析的编程集成，以及预测功能和工作流程。