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.
Using a deep neural network architecture without physics-based assumptions, Accutar Biotech has demonstrated that side chain conformation prediction accuracy can be improved by more than 25%, especially for aromatic residues compared with current standard methods.
