BUSINESS INSIGHTS

Simulations Plus Enters New Collaboration to Enhance Machine Learning Models for Ionization Constants (pKa)

Simulations Plus, Inc. | August 08, 2022 | Read time : 02:00 min

Simulations Plus
Simulations Plus, Inc. a leading provider of modeling and simulation software and services for pharmaceutical safety and efficacy,  announced it has entered a new collaboration with a large pharmaceutical company to extend the industry’s top-rated machine learning models for the prediction of ionization constants (pKa) in the ADMET Predictor® platform.

In this collaboration, the partner company will contribute tens of thousands of proprietary pKa measurements. The team at Simulations Plus will aim to leverage the expansive databases to improve the accuracy of predictions, and extend the chemical coverage space, using its novel machine learning and atomic descriptor calculation methods.

The ionization of molecules in water impacts nearly all properties driving the absorption, distribution, metabolism, and elimination processes which occur in vivo and determine whether a molecule can be turned into a drug. We identified early the importance of accurately, and rapidly, predicting this information using machine learning approaches and were fortunate to benefit from government grants and other collaborations over the years to develop novel 2D pKa models which have consistently outperformed other software and are on par with the accuracy of the best computationally intensive ab initio methods. This new partnership will enhance our current approaches and further distinguish ADMET Predictor as the preeminent property prediction platform in the drug discovery space. We value the trust and confidence our partner has in the people and technologies at Simulations Plus, and our team is looking forward to working with them to achieve our mutual goals.”

Dr. Robert Fraczkiewicz, Research Fellow and project lead

“The surging popularity of our pKa models and associated ionization-related property predictions, coupled with the seamless integration with the GastroPlus® platform in our high-throughput pharmacokinetic simulation technology, have contributed to the accelerated adoption of ADMET Predictor at the interface between discovery and development,” added Dr. Eric Jamois, director for key accounts and strategic alliances. “This new collaborative effort will combine the strengths of both companies and result in significant advancements for predictive modeling. Simulations Plus ensures that improvements made to ADMET Predictor are available for all clients to apply to their research activities, and we continue to invite future collaborations which benefit our entire user community and, most importantly, the patients that we serve.”

About Simulations Plus
Serving clients worldwide for more than 25 years, Simulations Plus is a leading provider in the biosimulation market providing software and consulting services supporting drug discovery, development, research, and regulatory submissions. We offer solutions that bridge machine learning, physiologically based pharmacokinetics, quantitative systems pharmacology/toxicology, and population PK/PD modeling approaches. Our technology is licensed and applied by major pharmaceutical, biotechnology, and regulatory agencies worldwide. 

Environmental, Social, and Governance (ESG)
We focus our Environmental, Social, and Governance efforts where we can have the most positive impact. To learn more about our latest initiatives and priorities, please visit our website to read our ESG Report.


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