MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules

• DOI: 10.1093/bioinformatics/bts641
• Publication Date: 2012-10-27T00:18:50Z
• Authors: Benjamin Merget; David Zilian; Tobias Müller; Christoph A. Sotr...
• Keywords: Antimycobacterial

Abstract Motivation: With >8 million new cases in 2010, particularly documented developing countries, tuberculosis (TB) is still a highly present pandemic and often terminal. This also due to the emergence of antibiotic-resistant strains (MDR-TB XDR-TB) primary causative TB agent Mycobacterium (MTB). Efforts develop effective drugs against MTB are restrained by unique largely impermeable composition mycobacterial cell wall. Results: Based on database antimycobacterial substances (CDD TB), 3815 compounds were classified as active thus permeable. A data mining approach was conducted gather physico-chemical similarities these delimit them from generic dataset drug-like molecules. On basis differences datasets, regression model generated implemented into online tool MycPermCheck predict permeability probability small organic compounds. Discussion: Given current lack precise molecular criteria determining permeability, represents an unprecedented prediction intended support drug discovery. It follows novel knowledge-driven estimate As such, can be used intuitively additional selection criterion for potential inhibitors MTB. validation results, its performance expected high practical value virtual screening purposes. Availability: The freely accessible under URL http://www.mycpermcheck.aksotriffer.pharmazie.uni-wuerzburg.de Contact: [e-mail] Supplementary information: available at Bioinformatics online.