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. Author manuscript; available in PMC: 2014 Mar 14.
Published in final edited form as: J Med Chem. 2013 Mar 1;56(5):2087–2096. doi: 10.1021/jm3017877

Figure 5.

Figure 5

Overview of the compound selection process. (I) A selection of unique structures retrieved from a select set of 14 suppliers in the ZINC library. (II) Structures that pass a set of physical chemical filters and contain a substructure moiety able to interact with Q874 and the hydrophobic clamp. (III) Structures that have at least one docking pose that scored −90 or lower in PLANTS.22 With the GLN Filter only docking poses that form hydrogen bonds with both Q874 side chain amide hydrogen atoms were selected. The IFP1 score is the Tanimoto score between the IFP of each docked pose and the IFP of the putative binding mode of 1, a cut-off of 0.75 was applied.22 (B) The IFP2 score was calculated using the putative binding mode of 2 as the reference and those docked poses scoring 0.75 and above were kept. Compounds from routes A, B, and C were then ranked by PLANTS scores before being filtered for diversity. The top 50 compounds from routes A, B, C and D were selected and 9, 4, 8 and 8 compounds were selected respectively, according to diversity, availability and visual inspection of the docking poses. Of the compounds selected using routes A, B, C and D; 3, 2, 1 and 0 compounds, respectively, were active.