Virtual Ligand Screening

The technology behind Q-MOL virtual ligand screening differs dramatically from those implemented in other molecular modeling programs. For instance, the relative energy of binding is used to quantitate protein-ligand interactions and to discriminate between binders and non-binders. This also allows us to correctly address the problem of fragment-based protein-ligand docking. Our virtual ligand screening delivers in average up to 50% in vitro success rate (meaning at least 2 predicted ligands need to be tested in vitro to find a hit). The figures 1, 2 and 3 below provide examples of real life application of our ligand docking technologies. Protein targets A and B belong to the same family, but to different organisms (human and virus), while protein target C is of a different family.
  Figure 1.Figure 2  Figure 2.
Figure 3Figure 3.