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Table 2 Top 10 enzyme route candidates for the synthesis of butyryl-CoA and the prioritization values.

From: Prediction of novel synthetic pathways for the production of desired chemicals

Rank Enzyme route candidates Intermediate XB XC XT XP XO X
1 ec1.8.1.4 → ec5.4.99.13 isobutyryl-CoA 2.000 1.855 0.449 0.900 1.000 2.633
1 ec2.3.1.12 → ec5.4.99.13 isobutyryl-CoA 2.000 1.855 0.449 0.900 1.000 2.633
1 ec1.2.4.1 → ec5.4.99.13 isobutyryl-CoA 2.000 1.855 0.449 0.900 1.000 2.633
4 ec1.2.4.2 → ec5.4.99.13 isobutyryl-CoA 2.000 1.849 0.449 0.810 1.000 2.600
5 ec1.2.7.1 → ec5.4.99.13 isobutyryl-CoA 2.000 1.950 0.449 0.900 0.531 2.457
6 ec1.2.7.7 → ec5.4.99.13 isobutyryl-CoA 2.000 2.000 0.449 0.900 0.478 2.457
7 ec2.3.1.54 → ec5.4.99.13 isobutyryl-CoA 2.000 1.950 0.449 0.810 0.531 2.427
8 ec1.2.1.25 → ec5.4.99.13 isobutyryl-CoA 2.000 2.000 0.449 0.900 0.387 2.414
9 ec5.3.1.17 → ec1.2.4.2 2-oxo-valerate 1.900 1.605 0.368 0.810 1.000 2.402
10 ec5.3.1.17 → ec1.2.7.3 2-oxo-valerate 1.900 1.588 0.368 0.810 1.000 2.393
  1. XB is the binding site covalence, XC is the chemical similarity, XT is the thermodynamic favorability, XP is the pathway distance, and XO is the organism specificity. The final priority X is evaluated by Equation 6a with the previously estimated parameter set {0.703, 1.000, 1.001, 0.671, 0.951}. 6th ranked enzyme route candidate is the superior set of the experimentally proven pathway which is ranked at the 8th.