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
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Application of Cellular Permeability Simulation and PBPK Models to Capture Significance of Transporter Effects on Dose Linearity
Watch the webinar!In this GastroPlus™ User Group webinar, we will discuss the validation of passive permeability estimates in MembranePlus for a library of diverse compounds and describe the application of MembranePlus to fit intracellular efflux transporter affinity (Km) for GastroPlus™ PBPK models.
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Simulation of in vitro Caco-2 Papp from Molecular Structure Estimation of Intracellular Km for Efflux Transporters
Download the poster!To build in silico models based on molecular structure that estimate the rate of passive diffusion into and out of the cell membrane and to combine those estimates with a cellular simulation of Caco-2...
