ADMET property prediction and
QSAR model-building application

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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.