XR Pharmaceuticals Ltd

XR Pharmaceuticals offers services of early computational drug discovery, target-to-hit. We use our original algorithm to calculate the structure of a ligand for arbitrary binding site in a biological macromolecule with resolved structure. The same method could be applied for any targets, organic or inorganic, whose structure is known. The calculated structure is then validated by estimating the binding affinity using publicly disclosed tools and protocols. Our current set of tools includes various docking scores and molecular electrostatics (Poisson-Boltzmann model, PBSA) calculations. Currently we are working on the establishment of a robust molecular mechanics method (MM or MM/PBSA) to estimate the binding energy of the ligand. Our performance goals are: To be able to develop a ligand with the highest theoretically possible affinity for any large chemical structure; To eliminate the problem of non-druggable targets; To output completely novel, patentable, scaffolds, which were neither synthesized yet nor found in the Nature; To cut down the structure discovery time to 1-2 weeks; To cut down the costs of structure discovery tenfolds.