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Accutar Biotech’s side chain flexible docking platform assists the discovery of bisubstrate inhibitors of nicotinamide N -methyltransferase (NNMT)

Figure: Side chain flexible docking model (in green) enables the chimera design of two ligand fragments (in yellow and pink).

A bisubstrate nicotinamide N-methyltransferase (NNMT) inhibitor was developed with the aid of Accutar Biotech’s platform recently. The binding pose of the designed inhibitor with human recombinant NNMT was predicted by Accutar Biotech’s side chain flexible docking method. The docking result was further validated by crystallization experiments.