MetaSite
MetaSite is a computational procedure specially designed to predict the site of metabolism for xenobiotics starting from the 3D structure of a compound. The site of metabolism can be described by a probability function Psm that is correlated to, and can be considered, the free energy of the Cyp-substrate recognition and reactivity process.
The MetaSite methodology has been developed to predict the site of metabolism for substrates of 2C9, 2D6, 3A4, 1A2 and 2C19 cytochromes. In more than 80% of the cases studied, the method correctly predicted the three best hydrogen atoms which would most probably be metabolised.
MetaSite procedure is completely automated, simple to apply and does not require any user assistance. All the work can be handled and submitted in batch queue.
MetaSite uses GRID-based representations of the CYP-enzymes which are precomputed and stored in the software. Conversely, semi-empirical calculations for charges and reactivities are automatically performed only on substrate molecules.