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. 2015 Oct 30;10(10):e0141076. doi: 10.1371/journal.pone.0141076

Fig 1. Initial pharmacophore/Bayesian model-derived hits: A) chemical structures, in vitro antitubercular activity, and B) best fit to menadione pharmacophore of BAS04912643, C) best fit to menadione pharmacophore of B. BAS00623753 (grey).

Fig 1

D. best fit to indole-3-acetamide pharmacophore of BAS7571651, E best fit to lipoamide shape of BAS7571651. The pharmacophores consist of hydrogen bond acceptors (green) hydrogen bond donors (purple) and hydrophobic features (blue). The van der Waals surface was used to limit the number of compounds retrieved when screening the vendor library.