Ekins S1, Freundlich JS, Choi I, Sarker M, Talcott C., “Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery.” Trends Microbiology. 2011 Feb;19(2):65-74. doi: 10.1016/j.tim.2010.10.005. Epub 2010 Dec 2.
We are witnessing the growing menace of both increasing cases of drug-sensitive and drug-resistant Mycobacterium tuberculosis strains and the challenge to produce the first new tuberculosis (TB) drug in well over 40 years. The TB community, having invested in extensive high-throughput screening efforts, is faced with the question of how to optimally leverage these data to move from a hit to a lead to a clinical candidate and potentially, a new drug. Complementing this approach, yet conducted on a much smaller scale, cheminformatic techniques have been leveraged and are examined in this review. We suggest that these computational approaches should be optimally integrated within a workflow with experimental approaches to accelerate TB drug discovery.