Simulations Plus Releases ADMET Predictor™ Version 8.5

Keywords: ADMET cheminformatics, molecular property prediction program
Software: ADMET Predictor®
Division: Simulations Plus

Simulations Plus, Inc. (NASDAQ: SLP), a leading provider of modeling and simulation solutions for the pharmaceutical, chemicals, and consumer goods industries, today announced that it has released version 8.5 of its best-in-class molecular property prediction program, ADMET Predictor™.

Dr. David Miller, director of ADMET Cheminformatics, said: “Working with our colleagues in the Simulation Sciences department, we have merged the mechanistic oral absorption (ACAT™) and minimal PBPK models from GastroPlus™ into this new version of ADMET Predictor to create the High Throughput Pharmacokinetics (HTPK) Simulation Module. This capability now allows chemists to seamlessly combine our top-rated QSAR models with virtual rat and human physiology models to drive lead selection and optimization activities. This novel approach, which we are terming ‘discovery PBPK,’ should lead to more efficient screening of candidate molecules in early discovery and improve communication between chemists and DMPK scientists as compounds progress into early development. Other key improvements in this version of ADMET Predictor include:

  • New synthetic difficulty scores to guide strategic resource allocation during drug design
  • Improved Ames mutagenicity models – a key toxicity endpoint required for all drug applications
  • Optimization of spreadsheet and model-building functions to improve speed and efficiency
  • Enhanced command-line capabilities to streamline all major program operations.”

John DiBella, president of the Lancaster division for Simulations Plus, added: “We collaborated with a large pharmaceutical company over several years to implement this new ‘discovery PBPK’ approach using the standalone GastroPlus and ADMET Predictor programs, submitting several manuscripts for publication in the process. We always had a goal in mind to integrate this capability into an easy-to-use application, and we have now successfully done so. The initial reception has been extremely positive, and we have received many requests for evaluation. We expect the new HTPK Simulation Module, as an optional add-on license, and the other exciting new features in version 8.5 to further the solid sales gains ADMET Predictor has realized over the past five years as more chemistry and DMPK departments adopt our unique solutions.”