Effects of protein flexibility on the site of metabolism prediction for CYP2A6 substrates

- Structure-based method was used for SOM prediction of CYP2A6 substrates.
- Effects of CYP2A6 protein flexibility on SOM prediction for its substrates were explored.
- The snapshot structures from MD simulations exhibited higher prediction accuracy than the crystal structures.
- Prediction accuracy for the low Km substrates is comparable to that by ligand-based methods.