From Protein Structure to Chemical Reactivity

From Protein Structure to Chemical Reactivity 10.3.2.1 Docking 

Other docking algorithms such as Glide [33], Dock [34] and GOLD [35] have also been used to predict the site of metabolism, and a recent study compared the performance of multiple algorithms in the field of cytochrome P450s [36], 

The protein factor in MetaSite is based on homology models of the CYP450s, but it offers the possibility for the user to introduce any CYP450 structure. Several analyses have been done comparing the results obtained using the crystal structures and the homology models of the cytochromes. 

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