Simulations Plus Releases ADMET Predictor® Version 9.5

Keywords: ADMET property prediction, ames mutagenicity, computational ADME, HTPK simulation module, KNIME workflows, structure sensitivity analysis
Software: ADMET Predictor®
Division: PBPK

Simulations Plus, Inc. (Nasdaq:SLP), the leading provider of modeling and simulation solutions for the pharmaceutical, biotechnology, chemicals, and consumer goods industries, today announced that it has released version 9.5 of its flagship machine learning modeling platform,ADMET Predictor®.

Key improvements include:

  • Novel approaches to calculate uncertainty estimates on all regression models
  • New machine learning models for important metabolism and transporter endpoints
  • New machine learning models for AMES mutagenicity, a primary toxicity endpoint required during risk assessment
  • New Structure Sensitivity Analysis visualization tool to easily map atom-level contributions to model predictions
  • Improved rat-specific models to more accurately inform HTPK Simulation predictions
  • Improved Pipeline Pilot and KNIME components to extend deployment options and enterprise support for ADMET Predictor
  • Updates to output displays in MedChem Designer™
  • And more…

Dr. David Miller, director of ADMET cheminformatics, said: “Our team of talented scientists and software engineers introduced a significant amount of innovative functionality, not available in other software, in this release of ADMET Predictor. In particular, the ability of chemists to now ‘see’ how a molecule could be optimized for important ADMET properties tells a story that can be easily communicated across departments as research programs progress. This further establishes our machine learning platform as an industry leader and will be welcomed by clients.”

Lancaster division president, John DiBella, added: “We continue to realize solid growth in the number of companies, from small to large, and regulatory agencies that license ADMET Predictor. Our best-in-class machine learning methods are now being applied to more enzyme and transporter isoforms, which, when paired with our physiologically-based pharmacokinetic models in GastroPlus®, provide holistic insights to support discovery research efforts. We are excited to demonstrate these new features in version 9.5 and, coupled with recent investments in marketing and sales, expect to see accelerated expansion of the client base.”