Improved virtual screening performance through docking scoring fusion in the discovery of dual target ligands for Parkinson’s disease

Virtual methodologies have become essential components of the drug discovery pipeline. Specifically, structure-based drug design methodologies exploit the 3D structure of molecular targets to discover new drug candidates through molecular docking. Recently, dual target ligands of the Adenosine A2A Receptor and Monoamine Oxidase B enzyme have been proposed as effective therapies for the treatment of Parkinson’s disease. To the best of our knowledge, no theoretical study has been devoted to developing structure-based virtual screening methodologies for the discovery of dual A_2AAR antagonists and MAO-B inhibitors. In this communication we propose a structure-based methodology for the discovery this type of molecules