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. 2018 Oct 24;14(10):e1006471. doi: 10.1371/journal.pcbi.1006471

Fig 2. Quantum chemistry model predicts experimentally measured reduction potential with high accuracy.

Fig 2

Data shown corresponds to reactions where carbonyls are reduced to hydroxycarbons (group G2). (A) Quantum chemical predictions after calibration (linear regression with 2-parameters); S2 Fig shows how the calibration improves accuracy. (B) Prediction using group contribution method as implemented in eQuilibrator [36,37] (see Methods) (10 parameters for the G2 category) (C) Scatter plot of normalized prediction errors (z-scores) of G2 reactions for molecular fingerprints and quantum chemistry. The indolelactate dehydrogenase (EC 1.1.1.110) and the succinate semialdehyde reductase (EC 1.1.1.61) reactions (red points) have potentially erroneous experimental values.