The development of mobile cheminformatics apps could lower the barrier to drug discovery and promote collaboration. We are focused on novel strategies for developing inhibitors of Mycobacterium tuberculosis (Mtb) as tuberculosis (TB) drugs. We have collated information on molecules screened versus Mtb and their targets. This data is only available in CDD. We have added 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. We have now used this dataset of over 700 molecules and created a mobile app 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. TB Mobile is an example of appification of data and could be expanded to other drug discovery datasets.

TB Mobile: Appifying data on antituberculosis molecule targets

245th National Meeting (2013)

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