Table 5 Benchmark results of the enzyme recommender embedded in ChemEnzyRetroPlanner compared to other mainstream enzyme recommendation methods

From: A virtual platform for automated hybrid organic-enzymatic synthesis planning

Method

EC Levela

# Samples

Avg inference Time/Sample

F1 Score

Top-k Accuracy k = 

1

2

3

5

Enzyme recommender

EC-L4

5059

0.0022 s

0.6270

65.31%

–

73.39%

76.75%

EC-L3

0.8247

83.55%

–

88.81%

91.01%

CLAIRE (rxnfp+drfp)46

EC-L4

0.0247 s

0.5339

52.96%

60.55%

64.48%

–

EC-L3

0.8216

82.57%

89.58%

91.95%

–

Selenzyme 2023 local deploy48,49

EC-L4

8.9450 s

0.2496

26.49%

26.92%

27.14%

27.36%

EC-L3

0.7357

72.43%

73.75%

74.16%

74.52%

  1. Bold indicates the best.
  2. aThe evaluation was conducted at two EC levels: EC-L4 denotes assessment based on the complete four-level EC number (e.g., EC 1.14.14.1), while EC-L3 denotes assessment based on the first three levels (e.g., both EC 1.14.14.1 and EC 1.14.14.3 are counted as EC 1.14.14.x).
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