Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

• Autores: Sean Ekins, Joel S. Freundlich, Inhee Choi, Malabika Sarker, Carolyn Talcott
• Localización: Trends in microbiology, ISSN 0966-842X, Vol. 19, Nº. 2, 2011, págs. 65-74
• Idioma: inglés
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• Resumen

  • 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.