Table 2.
Aliphatic ketones (ApK).
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| ID name | Compound name | R1 | R2 | E R (kcal/mol) | E S (kcal/mol) | ee (%) | Prelog | Prediction correct |
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| ApK1 | Heptan-2-one | n-Pentyl | CH3 | −43.3 | −41.2 | 30 (S) | Prelog | N |
| ApK2 | Octan-2-one | n-Hexyl | CH3 | −46.8 | NS | 44 (S) | Prelog | N |
| ApK3 | Nonan-2-one | n-Heptyl | CH3 | −47.3 | NS | 4 (R) | Anti | Y |
| ApK4 | 1-Adamatyl methyl ketone | 1-Adamantyl | CH3 | −45.1 | −46.9 | >99 (S) | Prelog | Y |
| ApK5 | Octane-3-one | n-Pentyl | CH2CH3 | −45.1 | −42.5 | 72 (R) | Prelog | Y |
NS = no structure found meeting the requirements. E R and E S refer to the lowest energy docking pose that meets the criteria for valid structure whose geometry is pro R or S, respectively. Literature values for the enantiomeric excess (ee (%)) were obtained from [9]. Prelog column indicates if the enzyme followed prelog or antiprelog rule for the given substrate. The last column indicates if the model correctly predicted the experimental results.