Fig. 3: Enzyme recommendation case study of ChemEnzyRetroPlanner agent.
From: A virtual platform for automated hybrid organic-enzymatic synthesis planning
a Inference cases for reaction feasibility judgment, enzymatic reaction identification, and enzyme recommendation. The reaction case presented is the synthesis of 4-(hydroxymethyl)−2-furancarboxaldehyde phosphate (4-HFC-P). b Individual enzyme recommendations for the synthesis of 4-HFC-P, following the predicted most probable EC Number: 4.2.3.153 from the case in panel a. The recommendation includes the verification of the active site.
