CompoundDB4j: Integrated Drug Resource of Heterogeneous Chemical Databases. Issue 9 (15th June 2020)

• Record Type: Journal Article
• Authors: Murali, Vidhya; Königs, Cassandra; Deekshitula, Sarvani; Nukala, Saranya; Santhi, Maddala Divya; Athri, Prashanth
• Is Part Of: Molecular informatics. Volume 39:Issue 9(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-06-15
• Subjects: Cheminformatics -- Dataintegration -- Neo4j -- DrugBank -- ChEMBL; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.202000013
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: Computational approaches to analyze various drug/ compound centered analysis often present a need to map attributes from multiple drug databases. In this study, we provide a Neo4j repository that integrates two of the most prominent open source drug databases, DrugBank and ChEMBL, with a goal of establishing an integrated data visualization and analysis tool for drug discovery studies. The drugs present in DrugBank are mapped to their counterparts in ChEMBL. The integration of these resources and the harmonization using knowledge graph serialization using Neo4j lead to identification of relationships between drugs and other related features that are otherwise spread across two different resources. A common data format, a prerequisite to populate the Neo4j database, enables users to identify new relationships central to drug discovery research, like Drug Target Interactions (DTI). The resource is freely available at: https://github.com/ambf0632/CompoundDB4j Abstract :