GRID flexible molecular interaction fields

The aim of the present chapter is to describe a recent in silico method. It is fast, easy and computationally inexpensive, and able to predict human cytochrome regioselective metabolism using ad hoc developed 3D homology models for the enzymes and the 3D structure of the potential substrates. The method uses GRID flexible molecular interaction fields as well as the 3D structure of the potential substrates, automatically providing the site of metabolism (i.e. the place where the metabolic reactions occur) in graphical output. 

It is important to stress that the method highlighted here requires neither training nor docking procedures and associated scoring functions, nor 2D or 3D QSAR models. The only experimental information used as input is the 3D structure of the human cytochromes. From the 3D CYP structures, GRID provides all the flexible molecular interaction fields, which in turn form the basis of the remaining calculations. 

---