Simulations Plus Releases ADMET Predictor™ 6.5

Software: ADMET Predictor®
Division: Simulations Plus

Simulations Plus, Inc. (NASDAQ: SLP), a leading provider of simulation and modeling software for pharmaceutical discovery and development, today announced that it has released Version 6.5 of its best-in-class ADMET Predictor™ software program for the prediction of molecular properties from structure.

Dr. Robert Fraczkiewicz, team leader for ADMET cheminformatics, said, “The release of version 6.5 is the culmination of many months of work by a number of our scientists and staff to add new functionalities and to respond to a variety of customer requests. The total number of enhancements is too many to list here; however, the major new features are:

  • 18 new models that predict metabolic rate parameters for each atom in a molecule likely to be metabolized by certain Cytochrome P450 (CYP) enzymes
  • 10 new models that predict mutagenicity (DNA changes) in Salmonella (an FDA standard test)
  • a new method that provides confidence levels for predictions from classification models
  • updated rules for ADMET Risk™ for metabolism and toxicity
  • a new model for human skin permeability
  • a new model for air-water partition coefficient (Henry’s Law constant)
  • enhanced multidimensional graphics for easier data interpretation
  • a completely new software licensing package (FlexNet™ from Flexera Software) that is faster, more flexible, and more convenient to the end user compared to our previous method and is common in the pharmaceutical industry.”

Dr. Fraczkiewicz continued, “We are especially pleased with the ability to predict the metabolic rate constants for each atom in a molecule. Prior models predicted these rate constants for the whole molecule but gave no indication of how strong the metabolism might be for different atoms. This new capability provides valuable information to design chemists. The new confidence levels for classification models is a response to customer requests and involved developing a new approach to calculating these values for artificial neural network ensembles.”

John DiBella, vice president for marketing and sales of Simulations Plus, added, “Customers around the world have been waiting for this new release and we are pleased that it has finally passed all of our extensive testing with the many changes involved. The new FlexNet licensing software, already familiar to IT staff at many companies, will make licensing the software easier on both customers and our support staff. The additional predictive models make ADMET Predictor stand out even further from the competition, and the fantastic new graphics add sizzle to the steak.”