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Open Access Highly Accessed Research article

TB Mobile: a mobile app for anti-tuberculosis molecules with known targets

Sean Ekins12*, Alex M Clark3 and Malabika Sarker4

Author Affiliations

1 Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010, USA

2 Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA

3 Molecular Materials Informatics, 1900 St. Jacques #302, Montreal, Quebec, H3J 2S1, Canada

4 SRI International, 333 Ravenswood Avenue, Menlo Park, CA, 94025, USA

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Journal of Cheminformatics 2013, 5:13  doi:10.1186/1758-2946-5-13

Published: 6 March 2013

Abstract

Background

An increasing number of researchers are focused on strategies for developing inhibitors of Mycobacterium tuberculosis (Mtb) as tuberculosis (TB) drugs.

Results

In order to learn from prior work we have collated information on molecules screened versus Mtb and their targets which has been made available in the Collaborative Drug Discovery (CDD) database. This dataset contains published data on target, essentiality, links to PubMed, TBDB, TBCyc (which provides a pathway-based visualization of the entire cellular biochemical network) and human homolog information. The development of mobile cheminformatics apps could lower the barrier to drug discovery and promote collaboration. Therefore we have used this set of over 700 molecules screened versus Mtb and their targets to create a free mobile app (TB Mobile) that displays molecule structures and links to the bioinformatics data. By input of a molecular structures and performing a similarity search within the app we can infer potential targets or search by targets to retrieve compounds known to be active.

Conclusions

TB Mobile may assist researchers as part of their workflow in identifying potential targets for hits generated from phenotypic screening and in prioritizing them for further follow-up. The app is designed to lower the barriers to accessing this information, so that all researchers with an interest in combatting this deadly disease can use it freely to the benefit of their own efforts.

Keywords:
Collaborative drug discovery tuberculosis database; Drug discovery; Mobile applications; Mycobacterium tuberculosis; Tuberculosis; TB Mobile

Graphical abstract