title: MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules.
abstract: BACKGROUND
  With >8 million new cases in 2010, particularly documented in developing countries, tuberculosis (TB) is still a highly present pandemic and often terminal. This is also due to the emergence of antibiotic-resistant strains (MDR-TB and XDR-TB) of the primary causative TB agent Mycobacterium tuberculosis (MTB). Efforts to develop new effective drugs against MTB are restrained by the unique and largely impermeable composition of the mycobacterial cell wall.
  
  
  RESULTS
  Based on a database of antimycobacterial substances (CDD TB), 3815 compounds were classified as active and thus permeable. A data mining approach was conducted to gather the physico-chemical similarities of these substances and delimit them from a generic dataset of drug-like molecules. On the basis of the differences in these datasets, a regression model was generated and implemented into the online tool MycPermCheck to predict the permeability probability of small organic compounds.
  
  
  CONCLUSIONS
  Given the current lack of precise molecular criteria determining mycobacterial permeability, MycPermCheck represents an unprecedented prediction tool intended to support antimycobacterial drug discovery. It follows a novel knowledge-driven approach to estimate the permeability probability of small organic compounds. As such, MycPermCheck can be used intuitively as an additional selection criterion for potential new inhibitors against MTB. Based on the validation results, its performance is expected to be of high practical value for virtual screening purposes.
  
  
  BACKGROUND
  The online tool is freely accessible under the URL http://www.mycpermcheck.aksotriffer.pharmazie.uni-wuerzburg.de
authors.affiliation: Institute of Pharmacy and Food Chemistry, University of Würzburg, D-97074 Würzburg, Germany.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Merget
authors.forename: David
authors.initials: D
authors.lastname: Zilian
authors.forename: Tobias
authors.initials: T
authors.lastname: Müller
authors.forename: Christoph A
authors.initials: CA
authors.lastname: Sotriffer
mesh_terms: D000995:Antitubercular Agents / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology; D002463:Cell Membrane Permeability; D057225:Data Mining; D055808:Drug Discovery; D009169:Mycobacterium tuberculosis / Q000187:drug effects* / Q000378:metabolism; D012984:Software
chemical_list: D000995:Antitubercular Agents