Resource Center

May 26, 2014
  |  Press Release

Simulations Plus Releases ADMET Predictor Version 7.0

Simulations Plus, Inc. (NASDAQ:SLP), a leading provider of consulting services and software for pharmaceutical discovery and development, today announced that it has released version 7.0 of its best-in-class ADMET Predictor™ molecular property prediction software.

Dr. Robert Fraczkiewicz, team leader for ADMET Cheminformatics at Simulations Plus, said: “The release of ADMET Predictor 7.0 is the result of many months of work by our scientists and information technologies engineers along with a major collaboration with Bayer AG in Germany. This version includes a major upgrade to our prediction of ionization constants (pKa) that in turn affects most of our other property predictions when molecules are ionizable (as most drugs are). After completing the development of the new pKa model, we retrained almost all other predictive models in order to capture the benefit of the more accurate ionization description. This means that our already established lead as the most accurate molecular-structure-to-property prediction program has just been pushed further ahead of the competition. This new version takes us to a new level of accuracy and expands the number of predicted properties to 145, such as:

Physicochemical properties, including (but not limited to): pKa, solubility, permeability, and logP

Biopharmaceutical properties, including: volume of distribution, blood/plasma concentration ratio, plasma protein binding

Metabolism: rates of metabolism, specific atomic sites of metabolism, metabolite structures, and more

Toxicities: 34 specific toxicity models covering a wide variety of toxic mechanisms.”

Dr. Fraczkiewicz continued, “In addition to the models, we have also added the following new capabilities:

  • Ability to run on Linux platforms as well as Windows
  • Automatic estimation of prediction confidence levels in the ADMET Modeler™ subprogram
  • Automatic creation of the Enzyme Table when structures are imported into our GastroPlus™ software
  • ‘Fuzzy’ or ‘soft’ rule boundaries for our ADMET Risk™ score
  • A new model: P-glycoprotein inhibition – an important efflux transporter in gut, brain, and kidney.”

Mr. John DiBella, vice president for marketing and sales for Simulations Plus, added: “ADMET Predictor has been compared to similar software offerings from many other companies in a number of scientific journal articles by independent third parties and has been consistently ranked #1 in predictive accuracy. The extension of the ‘chemical coverage space’ in our pKa model has resulted in an increase in the number of chemical and consumer goods companies requesting evaluations. We anticipate this will help us continue to penetrate these markets. This new version was also used during the design of the molecules for our recent successful COX-2/COX-1 NCE (new chemical entity) project. And at the American Chemical Society National Meeting in Dallas last week, Dr. Fraczkiewicz gave a podium presentation on the new pKa predictions and how they were developed, after which the congratulations from industry scientists and expressions of interest from potential new customers was exciting.”

Contact Us About This Press Release