in vitro metabolism & transport studies

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The MembranePlus™ ADMET Predictor® Module

The ADMET Predictor Module extends the capability of MembranePlus by enabling you to obtain chemical structure-based predictions of all physicochemical, and key CYP metabolism kinetic, parameters required for MembranePlus simulations of in vitro hepatocyte or permeability assays. The module uses the same models as our best-in-class QSAR software.

The ADMET Predictor Module has two critical benefits:

  • by loading a library of chemical structures, you can quickly set up a database for screening permeability and/or hepatocyte diffusional clearance – decide which compounds to carry forward into the in vitro studies, classifying them from high to low.

  • easily create the project database by integrating measured data into the structure file to run simulations for in vitro hepatocyte or permeability assays.

Resources

What can we predict from chemical structure?

Updated! models from the latest ADMET Predictor® version 10.3.

NEW! Prediction of Km/Vmax for metabolism by cytochrome P450 enzymes (CYPs), including isoforms 1A2, 2C9, 2C19, 2D6, and 3A4.

NEW! Classification models  to predict whether imported compounds are inhibitors or substrates for OATP1B3, OCT1, OCT2, OAT3, BSEP, and BCRP; as well as previous Pgp and OATP1B1 models.

Improved! IVIVE settings for easy conversion to intestinal cell monolayers or hepatocytes.

Allow membrane model to be specified upon structure import.

Km values for OATP1B1, OATP1B3, OCT1, OCT2, OAT1, and OAT3.

This module automatically generates predictions for the following properties: