ADMET Predictor® 9.5 Webinar

Authors: Miller D
Keywords: absorption distribution metabolism and excretion (ADME), ADME, ADME/Tox properties, ADMET property prediction, ames mutagenicity, bioavailability, KNIME workflows, metabolite prediction, structure sensitivity analysis
Software: ADMET Predictor®, MedChem Designer™
Division: PBPK

As we near the release of ADMET Predictor® 9.5, Simulations Plus will host a webinar to introduce the new capabilities found in this version. Significant enhancements have been made throughout both ADMET Predictor and MedChem Designer™.

The following topics will be covered:

  • New Structure Sensitivity Analysis (SSA) – Interactive visualization of the atomic contributions to a predicted property.
  • Our regression models (logP, solubility, etc.) are now accompanied by uncertainty estimates for each compound.
  • New models to predict Ames mutagenicity, AOX and BCRP substrate/non-substrate, and OCT2 and BSEP inhibition.
  • Metabolite prediction now includes aldehyde oxidase (AOX), esterase and UGT products.
  • The Pipeline Pilot and KNIME workflows have been significantly improved and modernized.
  • Improved models for human blood-to-plasma ratio, blood-brain barrier penetration and rat liver microsome intrinsic clearance.
  • New lists of structure alerts for reactive metabolites and other toxicities. You can use the new SSA window to visualize how each alert hits your compound.
  • New feature to facilitate sharing ADMET Modeler™ models across your organization.
  • Many significant visual and functional improvements to MedChem Designer™, including pKa microstate analysis, visualization of atomic properties, prediction of fraction absorbed and bioavailable, display of logD-vs-pH and solubility-vs-pH curves and more.

Download the slides here.