Quantum Pharmaceuticals launches a new version of its drug discovery software
Quantum Pharmaceuticals has created a new version of its drug discovery software—QUANTUM2.0. In the latest version, the method of calculation of entropy loss for the protein-ligand complex was advanced and a new model of the water environment in electrostatic and Van der Waals energy contributions for flexible molecules was applied. This new version was tested in order to compare the experimental free binding energy values calculated by QUANTUM2.0 with those calculated by FlexX, one of the most well-known docking programs on the market. This experiment, carried out for several dozen complexes taken from FlexX evaluation http://www.biosolveit.de/FlexX/, showed that the figures generated by QUANTUM were much closer to the experimental data than those calculated by FlexX. Our calculations of binding energy have a demonstrated accuracy of about 14 percent on average while those calculated by FlexX have an average accuracy of 53 percent. (results available as a <a target='_blank' href='http://www.q-pharm.com/Quantum_vs_FlexX.pdf" target=_blank>pdf-file)
[url=http://www.q-pharm.com’>http://www.q-pharm.com
