Simulations Plus Releases ADMET Predictor Version 10.4 (X.4)

Keywords: 3D structure representation, 3D-QSAR, ADMET cheminformatics, admet predictor, AIDD Module, APX.4, HTPK simulation module
Software: ADMET Predictor®
Division: Simulations Plus

Simulations Plus, Inc. (Nasdaq: SLP), a leading provider of modeling and simulation solutions for the pharmaceutical and biotechnology industries, today announced the release of version 10.4 (X.4) of its flagship machine learning modeling platform, ADMET Predictor®.

Key enhancements include:

  • New 3D conformer generation functionality to easily predict properties using advanced 3D molecular and atomic descriptors
  • New mouse species models added to the HTPK Simulation Module to complement the rat and human options for novel lead selection activities
  • New transform rules added to the AIDD Module to boost the virtual design space
  • Rebuilt Ames mutagenicity property models which significantly expand the chemical coverage space and improve prediction reliability
  • Improvements to the API and command line features for flexible deployment and workflow options

Dr. David Miller, vice president of ADMET Cheminformatics, said: “APX.4 introduces our new embedded conformer generation technology which now allows users to create 3D chemical structures within the software to access property prediction models derived from our cutting-edge 3D descriptors. While our models have always been best-in-class using simple 2D chemical structures as inputs, the addition of 3D will lead to improvements in predictions for certain endpoints, giving us and our users opportunities to explore new directions in 3D modeling and virtual screening.”

“The adoption by companies of our inventive HTPK Simulation Module has accelerated in the past several years,” added Dr. Eric Jamois, director for key accounts and strategic alliances. “The enhancements offered in APX.4, coupled with the recent peer-reviewed publication from scientists at Roche on their validation and global deployment of the technology, position us for continued momentum. Simulations Plus remains committed to developing and improving state-of-the-art property prediction models, integrating the best and most innovative science, and advancing artificial intelligence-driven drug design. We are excited to get this new version into the hands of our growing user community to take drug discovery research to the next level.”