Table 5. The specifications of four systems used for molecular dynamics simulations.

No	System	No of TIP3P water molecules	No of Na+ counter ions	System size (nm)
1	AKR1B10+NADPH+inhibitora	14275	4	5.574×4.725×5.815
2	AKR1B10+NADPH+hit 1	14270	4	5.574×4.725×5.815
3	AKR1B10+NADPH+hit 2	14271	4	5.574×4.725×5.815
4	AKR1B10+NADPH+hit 3	14271	4	5.574×4.725×5.815

^a Reference inhibitor; the most active compound in the training set, 7-hydroxy-2-(4-methoxyphenylimino)-2H-chromene-3-carboxylic acid benzylamide.