Using ChEMBL web services for building applications and data processing workflows relevant to drug discovery. (3rd August 2017)

• Record Type: Journal Article
• Authors: Nowotka, Michał M.; Gaulton, Anna; Mendez, David; Bento, A. Patricia; Hersey, Anne; Leach, Andrew
• Is Part Of: Expert opinion on drug discovery. Volume 12:Number 8(2017:Aug.)
• Page Start: 757
• Page End: 767
• Publication Date: 2017-08-03
• Subjects: API -- ChEMBL -- KNIME -- Luigi -- pipeline -- Python -- REST -- service -- Slack -- workflow; 615.1
• DOI: 10.1080/17460441.2017.1339032
• Languages: English
• ISSNs: 1746-0441

Abstract

ABSTRACT: Introduction : ChEMBL is a manually curated database of bioactivity data on small drug-like molecules, used by drug discovery scientists. Among many access methods, a REST API provides programmatic access, allowing the remote retrieval of ChEMBL data and its integration into other applications. This approach allows scientists to move from a world where they go to the ChEMBL web site to search for relevant data, to one where ChEMBL data can be simply integrated into their everyday tools and work environment. Areas covered : This review highlights some of the audiences who may benefit from using the ChEMBL API, and the goals they can address, through the description of several use cases. The examples cover a team communication tool (Slack), a data analytics platform (KNIME), batch job management software (Luigi) and Rich Internet Applications. Expert opinion : The advent of web technologies, cloud computing and micro services oriented architectures have made REST APIs an essential ingredient of modern software development models. The widespread availability of tools consuming RESTful resources have made them useful for many groups of users. The ChEMBL API is a valuable resource of drug discovery bioactivity data for professional chemists, chemistry students, data scientists, scientific and web developers.