Simulations Plus Completes Collaboration with Bayer HealthCare to Enhance Important Property Prediction in ADMET Predictor™

Software: ADMET Predictor®
Division: Simulations Plus

Simulations Plus, Inc. (Nasdaq: SLP), a leading provider of simulation and modeling software for pharmaceutical discovery and development, announced today that it has completed a 14-month collaborative project with Bayer HealthCare, a subgroup of Bayer AG, to improve prediction of ionization constants for drug-like molecules.

Dr. Robert Fraczkiewicz, team leader for ADMET Cheminformatics for Simulations Plus, said, “The prediction of ionization constants (called pKa’s) for molecules is fundamental to the prediction of many other molecular properties. Our pKa prediction, which was already best-in-class, was based on experimental data for about 13,000 molecules. As part of the collaboration, Bayer HealthCare provided over 17,000 of their proprietary structures and data to Simulations Plus so we could retrain the models using the expanded chemical space represented by their chemistry over our original data. The result is that the new model provides the most accurate predictions available not only for our original data but also for new research compounds synthesized at Bayer HealthCare. It’s important to note that the models were built only on a portion of the Bayer HealthCare data, and were validated by predicting the pKa values for a large, completely external set of Bayer HealthCare molecules.”

John DiBella, vice president for marketing and sales for Simulations Plus, added, “Our ADMET Predictor™ software for the prediction of molecular properties from just their structures has already been consistently ranked first in predictive accuracy in independent third-party comparison studies compared to the competition. With the expanded data set provided by Bayer HealthCare, we now have a model that covers a much wider range of chemistry. The new pKa model and all-new rebuilt models for other properties that depend on pKa will be available to all ADMET Predictor users in version 7.0 later this year. Of course, this means that the many other property predictions that rely on ionization, and for which ADMET Predictor was already best-in-class, will now be even more accurate.”

Based on their excellent scientific and technical expertise in the field of pKa prediction, Simulations Plus has provided Bayer HealthCare with a custom-written pKa calculation software module according to specifications provided by Bayer HealthCare scientists working in computational and medicinal chemistry. This enables Bayer HealthCare to integrate this new pKa calculation tool into their software platforms used in research.