GPCR & IC Inhibitors

Rationale design of GPRC and ion channel inhibitors is ligand based

  • The rationale employed for the design of G-protein coupled receptor inhibitors and ion channel inhibitors is ligand based
  • Novel compounds are designed based on the chemical structures of ligands that are known to inhibit the target of interest
  • Examples of the designed compounds are minimalized in terms of energy, defining the conformations with the lowest energies. The conformations with the lowest energies are subsequently superimposed on the lowest energy conformation of the known ligand
  • The superposition provides an indication whether the designed compounds can form similar interactions with the target of interest as the known inhibitors. Based on literature data, specific positions are defined for the designed compounds, where diverse substituents will be tolerated. Specific MedChem strategies are employed to increase the solubility and the metabolic stability of the compounds
  • A detailed novelty search is performed in SciFinder on the generic formula of the designed compounds insuring that the compound are novel/patentable

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