Systems Chemical Biology (SCB) was envisioned as a bridge between biological activity, associated chemical structures and pathways, in a seamless computational framework [1]. This approach requires fully integrated techniques that input high-quality biological data to build-up computational models that link often disjoint chemical and biological data [2]. The major cornerstone nowadays is the linkage between systems biology models, defined as mathematical models that could mimic the processing cycle for a given macromolecular pathway, and its chemical space, through the use of bio and cheminformatics models to translate the energetics of the interaction into the inhibitory activity. This presentation, provides an update for an ongoing, applied SCB experiment for the Mycobacterium tuberculosis (Mtb) glyoxylate shunt, which may be responsible for Mtb survival in latent stages and may explain its resistance. [1] Oprea TI, Tropsha A, Faulon J-L, Rintoul MD. Nature Chem. Biol.  2007, 3:447-450.[2] Oprea TI, May EE, Leit�o A, Tropsha A. In Methods in Molecular Biology 2011, vol. 672, J Bajorat (Ed), 459-488.

Applied Systems Chemical Biology and the quest for novel agents against tuberculosis

246th National Meeting (2013)

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