Prediction of in silico fm
The fm can be also calculated based on predicted
major CYP enzyme kinetics (in vivo Km and
Vmax), combining compound’s structure and quantitative
structure activity relationship (QSAR) model defaulted in ADMET
Predictor module of GastroPlus. The clearance of each enzyme
(ClCYP,i) is expressed as the Mieman equation:
ClCYP,i = Vmax,i / (Km,i+ S)
Then the fm of CYP3A4 (that is in silicofm ) could be shown in GastroPlus using the
ClCYP3A4 divided by the sum of ClCYP,ifor each enzyme contributed on drug metabolism.