Simulations Plus Releases ADMET Predictor® Version 10.0 (APX)

Keywords: admet predictor, AIDD, APX, gastroplus, HTPK simulation module, PBPK simulation
Software: ADMET Predictor®
Division: Simulations Plus

 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 10.0 of its flagship machine learning modeling platform, ADMET Predictor®, The new release will be marketed as APX™.

Key enhancements in APX include:

  • New AIDD Module for AI-Driven Drug Design using multi-objective compound optimization integrated with physiologically based pharmacokinetic (PBPK) models
  • New Transporters Module containing machine learning models for pivotal transporters under regulatory guidance
  • Significant improvements to the HTPK Simulation Module driven by our strategic collaboration with a large pharmaceutical partner
  • Multi-threading capabilities for all prediction processes, including mechanistic HTPK simulations
  • And more…

The new AIDD Module will take one or more lead molecules and optimize them against any combination of target endpoints, including our top-rated machine learning ADMET property predictions, custom activity models, and, through unparalleled software engineering, mechanistic PBPK simulations. Chemists also have total control over which part(s) of the lead molecule may be altered as part of the optimization and which should be maintained, while also having the flexibility to define the chemistry based on synthetic feasibility constraints or prior knowledge about the target. The end product is an innovative approach to rapidly and accurately evaluate the impact of structural modifications, within a virtual animal or human model, in advance of synthesis.

“No other company has been able to couple generative chemistry with best-in-class GastroPlus® PBPK models as we have done with the AIDD Module,” said Dr. Marvin Waldman, senior research fellow and chief architect of the new module. “Scientists will now be able to explore untapped areas of chemical space and evaluate up to 10,000,000 virtual molecules per day using any combination of property endpoints, including animal and human exposure.”

“This is a significant breakthrough for the platform, but we did not stop there,” added Dr. David Miller, vice president of ADMET cheminformatics. “We have also put our best minds to work to deliver new machine learning models for transporters, which play critical roles in drug-drug interactions, while adding new capabilities to the HTPK Simulation Module. Also, for all prediction processes, we implemented multi-threading capabilities to boost computing performance five-fold over previous versions of the platform.”

John DiBella, Lancaster division president, said: “These new AIDD and Transporters add-on modules, combined with all other improvements in APX, should help us accelerate the growth momentum in ADMET Predictor achieved over the past several years. And, thanks to a strong scientific and technological innovation pipeline in place with our partners, we will continue to drive advances in several exciting new areas.”