Abstract
TIBLE is a web-based resource that provides easy access to data on the minimal inhibitory concentrations for small molecules against several mycobacterial species, as well as the target binding and off-target predictions for Mycobacterium tuberculosis. The current version of the database holds the activity data for more than 19 000 distinct small molecules against 39 mycobacterial species, binding data for 106 Mycobacterium tuberculosis target proteins and predictions for their potential off-targets. The resource integrates disparate public data and methods to provide easy access to the minimum inhibitory concentration and binding data, facilitation of data sharing, and identification of small molecules and targets for development of anti-tuberculosis therapeutics. Database URL: http://www-cryst.bioc.cam.ac.uk/tible/
Highlights
The Mycobacterium genus includes various pathogenic and non-pathogenic species, with thick cell walls, which are rich in mycolic acid
Molecular properties of the small molecules stored in TIBLE were mapped to their Minimal Inhibitory Concentration (MIC) data to highlight regions of chemical space that are most likely to pass across the cell wall of the Mycobacterium
We have focused on the ligand-based predictions using three different methods to predict the possible molecular off-targets for the small molecules in TIBLE that bind to M. tuberculosis proteins
Summary
The Mycobacterium genus includes various pathogenic and non-pathogenic species, with thick cell walls, which are rich in mycolic acid (http://www.bacterio.net/mycobacterium. html). We collate the small-molecule binding data for all the mycobacterial species from ChEMBL database (https://www.ebi.ac.uk/chembl/) and further map the M. tuberculosis data to their respective protein targets. In order to do this, it would be beneficial to have easy access to the available small-molecule binding data for the target proteins of the species of interest.
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