Fig. 2
From: Large-scale computational drug repositioning to find treatments for rare diseases
Example of a successful drug repositioning with eMatchSite. Staurosporine is repositioned from serine/threonine-protein kinase Pim-1 to synapsin Ia. a The local superposition of binding pockets according to the eMatchSite alignment. The computer-generated model of the primary target, Pim-1, is represented by transparent purple ribbons, whereas the model of the off-target, synapsin Ia, is represented by solid gold ribbons. Binding residues predicted by eFindSite are shown as spheres. The repositioned drug is presented as solid sticks colored by atom type (gold–carbon, red–oxygen, blue–nitrogen). ATP bound to synapsin Ia is shown as transparent sticks colored by atom type (teal–carbon, red–oxygen, blue–nitrogen, yellow–sulfur, peach–phosphorus). b A scatter plot for the correlation of ranks from virtual screening conducted by Vina. Each dot represents one library compound, whose ranks against the primary target and off-target are displayed on x and y axes, respectively. A dashed black line is the diagonal corresponding to a perfect correlation
