What is the NEW! Transporters Module?
Regulatory agencies have issued guidance pertaining to transporters-related drug-drug interactions (DDIs). The Transporters Module in ADMET Predictor contains a set of models specifically focused on transporters:
- Substrate models
- Inhibitor models
- Michaelis constant (Km) models
The new ADMET Predictor Transporters module contains models for P-gp, BCRP, OATP1B1, OATP1B3, OCT1, OCT2, OAT1, OAT3 and BSEP. For most transporters, we provide substrate/non-substrate and inhibitor/non-inhibitor classification models and Km regression models. For BSEP, there is both an inhibitor/non-inhibitor classification model and a regression model that predicts IC50 values.
In total, there are 24 models included with 18 of them being completely new in the ADMET Predictor 10.0 (APX) release. Several models (P-gp substrate, P-gp inhibitor and OATP1B1 inhibitor) have been rebuilt from their previous implementation using updated training sets.
The Transporters module takes advantage of the recent architectural enhancement to ADMET Predictor, providing multi-threading capabilities. All the models can operate under multi-threaded mode with no special license required.
![]() Robert Fraczkiewicz, Ph.D. Research Fellow Simulations Plus, Inc. |
![]() Michael Lawless, Ph.D. Sr. Principal Scientist Simulations Plus, Inc. |
Resources
A Physiologically Based Pharmacokinetic Model of Rivaroxaban: Role of OAT3 and P-gp Transporters in Renal Clearance
Learn MoreRivaroxaban is an oral anticoagulant which acts by inhibiting factor Xa of the coagulation network.
A repository of protein abundance data of drug metabolizing enzymes and transporters for applications in physiologically based pharmacokinetic (PBPK) modelling and simulation
Learn MorePopulation factors such as age, gender, ethnicity, genotype and disease state can cause inter-individual variability in pharmacokinetic (PK) profile of drugs.
Adding OATP and MRP-2 transporters to PBPK models in GastroPlus®
Learn MoreThis video shows how to add OATP and MRP-2 transporter kinetics to PBPK models.
-
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.
Assessing the Role of Intracellular Binding Protein in Drug-Induced Bile Acid Transporter Inhibition Using QuantiativeSystems Pharmacology (QSP) Modeling
Learn MoreDILIsym Is Used to Predict Bile-Acid Mediated Drug-Induced Liver Injury
Assessing the Role of Intracellular Binding Protein in Drug-Induced Bile Acid Transporter Inhibition Using Quantitative Systems Pharmacology (QSP) Modeling
Learn MoreBile acid transporter inhibition has been shown to be an important mechanism of drug-induced liver injury (DILI), but the biophase responsible for the transporter inhibition is unclear.
Can Bile Salt Export Pump Inhibition Testing in Drug Discovery and Development Reduce Liver Injury Risk? An International Transporter Consortium Perspective
Learn MoreBile salt export pump (BSEP) inhibition has emerged as an important mechanism that may contribute to the initiation of human drug-induced liver injury (DILI).
Capturing the applicability of in vitro-in silico membrane transporter data in chemical risk assessment and biomedical research
Learn MoreCosts, scientific and ethical concerns related to animal tests for regulatory decision-makinghave stimulated the development of alternative methods.
Development of Positron Emission Tomography Radiotracers for the GABA Transporter 1
Learn Morein vivo positron emission tomography (PET) imaging of the γ-aminobutyric acid (GABA) receptor complex has been accomplished using radiolabeled benzodiazepine derivatives, but development of specific…
Development of a Physiologically Based Pharmacokinetic / Pharmacodynamic Model to Predict the Impact of Genetic Polymorphisms on the Pharmacokinetics and Pharmacodynamics Represented by Receptor / Transporter Occupancy of Central Nervous System Drugs
Learn MoreGenetic polymorphisms are major determinants of individual variability in a drug’s efficacy and safety, which is one of the main challenges in current clinical practice and drug development.
Incorporating transporter kinetics into PBPK models
Learn MoreThis webinar will focus more on transporters involved in drug distribution and elimination. A brief summary of current information on transporter expression levels will be followed by a description of options for including transporters in the GastroPlus™ PBPK model.
GastroPlus® “Workshop from Home” April 16 Transporters in PBPK modeling with Ke Szeto
Learn MoreAdvanced GastroPlus® DMPK & Clinical Pharmacology