MetaPASS
The web application for analyzing the biological activity spectrum of organic compounds taking into account their biotransformation (metabolic pathways)
Metabolic pathways
This resource contain metabolic pathways for 2,377 parent compounds from ChEMBL v.33 (173 compounds), DrugBank v.5.1.12 (959 compounds) and MetXbioDB (1245 compounds)
The average number of metabolites per parent compound is 9 for ChEMBL, 4 for DrugBank,1.7 for MetXbioDB.
PASS prediction
The PASS software is used for the estimation of the biological activity spectrum for compounds.
Description of prediction results »
For any compound from the metabolic networks, three values (Pa, Pi, and Pa_max) are calculated for each biological activity. Pa (probability "to be active") and Pi (probability "to be inactive") estimate the belonging of the predicted compound to the classes of active and inactive compounds, respectively. Pa_max value is the maximum Pa value among all Pa values calculated for the parent compound and its metabolites.
The web application uses a color scheme to display the prediction. Brown is used to color biological activity, if for this activity Pa_max>Pa. Gray is used to color biological activity, if this activity is not predicted for the parent compound (Pa > Pi), but it is predicted for its metabolite (Pa>Pi).
The web application uses a color scheme to display the prediction. Brown is used to color biological activity, if for this activity Pa_max>Pa. Gray is used to color biological activity, if this activity is not predicted for the parent compound (Pa > Pi), but it is predicted for its metabolite (Pa>Pi).