|Company||Collaborative Drug Discovery, Inc.|
|Key people||Dr. Sean Ekins, Dr. Malabika Sarker, Dr. Alex M. Clark|
|Website||Collaborative Drug Discovery|
The TB Mobile app presents over 700 small molecules structures screened versus Mtb and their targets. This data is only available in Collaborative Drug Discovery, Inc. (CDD). We have added published data on target, essentiality, links to literature (PubMed), genes (tbdb.org), pathways (TBCyc, which provides a pathway-based visualization of the entire cellular biochemical network) and human homolog information. The structures, names and miscellaneous data for these drugs are stored within the app, and made available for browsing. The drugs can be filtered, searched by name or structure, and viewed in 2D. There are several functions for making use of the data. The app therefore merges cheminformatics and bioinformatics information.
We are focused on novel strategies for developing inhibitors of Mycobacterium tuberculosis (Mtb) as tuberculosis (TB) drugs. Tuberculosis kills 1.8 million people every year (~1 every 8 seconds). Drug-drug interactions and co-morbidity with HIV are also important for TB. There has been a considerable increase in high throughput screening to identify hits as starting points for potential therapeutics. Even though 1000’s of hits have been identified in this way we are lacking target assignments which would help in assessing utility and for target-based optimization. We have therefore collated information on >700 molecules screened versus Mtb and their targets 4. This data is only available in Collaborative Drug Discovery, Inc. (CDD). We have added published data on target, essentiality, links to literature (PubMed), genes (tbdb.org), pathways (TBCyc, which provides a pathway-based visualization of the entire cellular biochemical network) and human homolog information. We have now used this dataset and created an iOS app called TB Mobile that displays molecule structure and links to the bioinformatics data. By input of a molecule structure and performing a similarity search we can infer potential targets or search by targets to retrieve compounds known to be active. The app also has filters to limit the visible molecules by target name, pathway name, essentiality and human ortholog. Each molecule can be copied to the clipboard then opened with other apps (e.g. MMDS, MolPrime, MolSync, ChemSpider, and from these exported via Twitter or email) or shared via Dropbox. TB Mobile is an example of appification of data and could be expanded to other drug discovery datasets. We will regularly update the dataset in TB Mobile so that it continues to be relevant..
The app can be used to search for molecules e.g. the frontline drug isoniazid. Molecule information and links out can viewed, shared or copied to the clipboard. Similarity searching within the app enables ranking of other molecules active against TB and inference of potential targets. Data can also be filtered by target name, pathway name, essentiality and human ortholog
There are no restrictions on what can be done with the data. The app itself is free, the data content is compiled from publicly available data, and any modifications or improvements are made available for any purpose. The usual caveats apply: the data is made available as-is, and no responsibility is taken for its veracity or potential misuse.
The data content is loaded onto the app itself, so no internet connection is required to view the molecules. Internet is obviously required for the outgoing URLs.
Funding for the app comes from Award Number 2R42AI088893-02 “Identification of novel therapeutics for tuberculosis combining cheminformatics, diverse databases and logic based pathway analysis” from the National Institute of Allergy And Infectious Diseases. (PI: S. Ekins)
 Licensing & Availability
The TB Mobile app free. The data is non-proprietary, and may be used for any purpose.
 User Reviews
Please Edit and Enter Your User Reviews