At the meeting we will be presenting a poster showcasing our MD based platform for fragment based drug discovery. This platform is unique in that it can assign a ligand’s binding site (including selectivity of binding and specificity of the intereaction), and pose (of binding and any metastable states). Furthermore, for convergent systems, this platform can yield accurate estimates of the binding kinetics and thermodynamics. All of this is enabled by a combination of the simulation speeds that Metrocubo offers, and the skills we are developing in data analysis. To the best of our knowledge, no other platform can give such complete data sets.
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