Kinase & PDE inhibitors

Rationale design kinase & PDE inhibitors

Rationale design of kinase and PDE inhibitors is X-ray structure-target basedAsclepia MedChem Solutions

  • The rationale employed for the design of kinase and phosphodiesterase inhibitors is X-ray structure-target based
  • For each new idea, the Protein Data Bank is consulted for the presence of related ligands co-complexed with the specific 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 known ligand co-crystallized with the target of interest
  • 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 compounds are novel/patentable


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