01. Discover
What is the ADMET Predictor® Module?

The ADMET Predictor Module extends the capability of GastroPlus® by enabling you to obtain predictions from the 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

02. latest in discovery PBPK
PBPK and high throughput PK simulations (HTPK)

Check out these resources below:

Webinar & Slide Presentation

Early assessment of PK properties using ADMET Predictor® HTPK Simulation Technology at Roche (April 2021)

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Peer-reviewed Publication

Next generation risk assessment of human exposure to anti-androgens using newly defined comparator compound values (Mar 2021)

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Webinar & Slide Presentation

HTPK: A bridge to Early Development (Mar 2021)

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03. Updates
ADMET Predictor® Updates

Updated! Enhanced pKa model developed in collaboration with Bayer HealthCare – ALL models retrained with greater accuracy!

This module automatically generates predictions for the following properties:

  • NEW! Rat intrinsic clearance
  • NEW! Rat plasma protein binding
  • NEW! Rat blood:plasma concentration ratio
  • NEW! Extended Clearance Classification System (ECCS)
  • CYP metabolism kinetics – Vmax, Km, and CLint
  • Blood:brain barrier permeation (classification)
  • P-gp and OATP transporter inhibition models (classification)
  • pKa(s)
  • Aqueous solubility vs. pH profile
  • Tendency to supersaturate in water
  • Biorelevant solubility (FaSSIF, FeSSIF, and FaSSGF)
  • Diffusion coefficient in water
  • logD vs. pH profile
  • Human effective permeability
  • Rabbit corneal permeability
  • Human plasma protein binding
  • Human volume of distribution
  • Human blood-plasma concentration ratio

A diagram depicting the process of QSAR modeling of physicochemical and metabolism endpoints leading to PBPK modeling for drug discovery

 

The ADMET Predictor Module has several critical benefits:

  1. by loading a library of chemical structures, quickly set up a database for screening fraction absorbed & bioavailability using PBPK modeling – decide which compounds to carry forward into in vivo studies
  2. use the in silico predictions and Parameter Sensitivity Analysis to guide your in vitro studies
  3. begin evaluating different formulation strategies to assess the importance of factors like particle size, solubility and dose on absorption
  4. visualize CYP metabolite structures and predict plasma & tissue exposure levels for both parent and metabolite(s) (MedChem Designer™ required)
04. Resources
ADMET Predictor® Resources
View all resources
Discovery PBPK: How to enhance the expected accuracy of bioavailability predictions for NCEs that are not primarily metabolized

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...

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Physiologically-Based Pharmacokinetic Modeling in Lead Optimization II: “Rational Bioavailability Design” by Global Sensitivity Analysis to Identify Properties Affecting Bioavailability.

When medicinal chemists need to improve oral bioavailability (%F) during lead optimization, they systematically modify compound properties mainly based on their own experience and general rules of thumb.

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Physiologically-Based Pharmacokinetic Modeling in Lead Optimization I: Evaluation and Adaptation of GastroPlus to Predict Bioavailability of Medchem Series

When medicinal chemists need to improve bioavailability (%F) within a chemical series during lead optimization, they synthesize new series members with systematically modified properties...

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