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

Abstract

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

• Network pharmacology
• Web server
• Matched molecular pair
• Molecule scaffold
• ChEMBL