ADMET Predictor™
What is the ADMET Predictor™ Module?
The ADMET Predictor Module extends the capability of GastroPlus™ by enabling you to obtain predictions from structure of all physicochemical, pharmacokinetic, and CYP metabolism kinetic parameters required for the GastroPlus PBPK simulations. You can now apply discovery PBPK modeling approaches to assist with lead selection and optimization activities! The module uses the same models as our best-in-class ADMET Predictor standalone software.
NEW! CYP metabolism kinetic predictions from chemical structure – quickly create full PBPK models, using the PBPKPlus™ Module, in seconds! With MedChem Designer™, generate CYP metabolite trees!
NEW! Rat-specific QSAR models – intrinsic clearance, plasma protein binding, blood:plasma concentration ratio
Resources
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Discovery PBPK: How to enhance the expected accuracy of bioavailability predictions for NCEs that are not primarily metabolized
Learn More03.27.18 - In this webinar, we will review the accuracy of purely in silico estimates of bioavailability and the chemistry classification of new chemical entity (NCE) molecules that are easier or harder to accurately estimate using in silico or in vitro data. We will also introduce a novel Discovery PBPK method of local clearance modeling to enhance accuracy for bioavailability estimates for molecules that do not have metabolism as a primary mechanism of systemic clearance.
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Physiologically-Based Pharmacokinetic Modeling in Lead Optimization II: “Rational Bioavailability Design” by Global Sensitivity Analysis to Identify Properties Affecting Bioavailability.
Learn MoreDaga PR, Bolger MB, Haworth I, Clark RD, Martin EJ. (2018) Mol Pharm. Jan 16
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Physiologically-Based Pharmacokinetic Modeling in Lead Optimization I: Evaluation and Adaptation of GastroPlus to Predict Bioavailability of Medchem Series.
Learn MoreDaga PR, Bolger MB, Haworth IS, Clark RD, Martin EJ. (2018) Mol Pharm. Jan 16
