LEXMA Technology and NeuroService Alliance (NSA), a global pre-clinical CRO for Central Nervous System (CNS) drug discovery, have entered into partnering to bring to the market unique and breakthrough competencies in computer simulations for in silico macromolecular modeling and molecular interactions dedicated to CNS pharmacology.
LEXMA proprietary multi-scale technology MOEBIUS allows determining receptors 3-D structures and allosteric transitions in response to binding with natural or artificial ligands. This breakthrough technology opens the door to functional in silico pharmacology such as dose-response analysis, allosteric transitions and electrokinetics of the receptor with a dramatic saving in pre-clinical research and costs for LEAD selection and optimization.
In the animation below, the varying functional response of the NMDA receptor is shown revealing the increase of the conductance over time after the receptor binds with the GLU/GLY natural ligands. The predicted mechanisms monitored over time are validated by patch clamp experiments, as displayed in Figure 1 and 2.
Figure 1: Comparison of in silico predictions to patch-clamp experiments
Figure 2: Comparison of in silico dose-response predictions to patch clamp experiments