ADME WorkBench

The shortest path from chemical properties and preclinical data to human ADME prediction

You’re only minutes away from advanced in silicoPK prediction.

ADME WorkBench Capabilities

  • Flexible PK prediction platform including dozens of methods for absorption, distribution, metabolism and excretion prediction
  • Intuitive spreadsheet-based user interface
  • Open, extensible models: all model source code is delivered and installed with product modifiable with included acslX
  • Peer-reviewed, published prediction techniques

Features

  • Multiple PK prediction techniques, including whole-body and lumped physiologically-based pharmacokinetic (PBPK) models, and allometry based on the Wajima method
  • Ability to integrate values of ADME parameters predicted from a broad range of methods
  • Simulation of a single compound or multiple compounds in batch mode
  • Simulation of tissue concentration at the macro level (whole organ) and micro level (cell, interstitial fluid) either for the bound or unbound drug

  • Prediction of human PK from in vitro or preclinical in vivo data
  • Oral uptake prediction based on an advanced multi-compartment GI model
  • Linear and saturable models for metabolism and active transport in gut and liver
  • Prediction of distribution from physicochemical and tissue composition data
  • Support for end-user customization of any of the provided PK/PBPK models.

acslX Integration (Included)

  • ADME WorkBench is built on the acslX computational engine, allowing all the computational analyses available in acslX to be used by the ADME WorkBench PBPK models
  • Maximum-likelihood based parameter estimation
  • Local and global sensitivity analysis
  • Bayesian analysis using MCMC sampling
  • Monte Carlo analysis
  • M scripting language support for user-defined analyses

More information about ADME WorkBench and related products
and services is available in support

Plug-ins (Optional Components)

Drug-Drug Interaction and Metabolite Tracking
  • Complex metabolic networks: track multiple parent and child compounds with arbitrarily complex parent-
    child relationships
  • Dosing scenarios with multiple absorbed compounds
  • Competitive, non-competitive and uncompetitive inhibition
Pulmonary Absorption: Inhalation Deposition and Uptake Model with Detailed Representation of Respiratory
Tract Regions
  • Population variability
  • Effects of carrier, hygroscopic phenomena
  • Mucociliary clearance to GI and lymphatic system
  • Regional deposition, dissolution and absorption effects
  • Buccal and pulmonary absorption pH dependence
  • Effects of disease states
Variability and Age Dependence
  • Age- and gender-dependent macroscopic physiological parameters
  • Cellular-Level Parameters- Tissue Compositions
  • Age-dependent metabolic capacity
  • Variability prediction of PK concentration profiles and diametric quantities: Cmax, AUC, half-life, MRT
Multi-compartment skin penetration model
  • Finite difference-based model
  • Concentration vs. time vs. depth
  • Metabolism in skin
  • Discrete models for stratum corneum, viable epidermis,
    and dermis
  • Multiple application/removal scenarios: immobile vehicle,
    neat pool permeant, wash-off

New in ADME WorkBench 2.0

  • Complex dosing scenarios: build dosing regimens containing multiple routes, irregular dosing intervals and multiple compounds
  • Comparison of CL and VDSS values predicted using various scaling techniques
  • Permeability-limited tissues: select flow-limited or permeability-limited kinetics on a tissue-by-tissue basis
  • Additional pre-clinical species: target species now include rabbit, monkey and mini pig
  • Graphical display of additional predicted quantities: cumulative excreted amounts, regional amounts in GI tract (undissolved/
    dissolved/absorbed/metabolized)

ADME WorkBench

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