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Experimental metabolite characterization is done using liquid chromatography/tandem mass spectrometry [2]. While accurate, this technique is time consuming and labor intensive. This is unfeasible for high throughput testing of molecules under development early in the drug discovery process. What is needed is a quick, accurate, interpretable technique for identifying ligand regioselectivity to metabolism by the 3A4 isozyme. A number of in silico methods have been reported upon CYP 3A4 site of metabolism prediction. These methods revolve around one of two metrics: a ligand based QSAR analysis [3], or fingerprint based molecular docking and scoring [4].

A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme