Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data

J Cheminform. 2019 Jul 10;11(1):47. doi: 10.1186/s13321-019-0370-7.

Abstract

To better leverage the accumulated bioactivity data in the ChEMBL database, we have developed Bioactivity-explorer, a web application for interactive visualization and exploration of the large-scale bioactivity data in ChEMBL. Mining and integration of the Therapeutic Target Database disease-target mapping into the ChEMBL database has enabled Bioactivity-explorer to include 493,430 scaffolds, 31,400,000 matched molecular pairs, 1330,220 target-target interactions in terms of shared active compounds, 4526,718 target-target interactions in terms of shared active scaffolds, 97,041,700 molecule-molecule interactions and 14,974 disease-target mappings. This web tool is available at http://cadd.pharmacy.nankai.edu.cn/b17r . The source codes of the front end and back end, released under MIT license, can be found at GitHub.

Keywords: ChEMBL; Matched molecular pair; Molecule scaffold; Network pharmacology; Web server.