Simulations Plus and Global Agrochemicals Leader to Collaborate on Machine Learning Models

By Business Wire On Feb 17, 2023

Data sharing partnership will expand chemical coverage space and improve model performance in support of new approach methodologies to ensure product safety

Simulations Plus, 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 agrochemicals company to extend the industry’s top-rated machine learning model for the prediction of ionization constants (pK_a) in the ADMET Predictor^® platform.

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“The utilization of ADMET Predictor within ‘non-pharmaceutical’ markets has been growing, and this collaboration with one of the most innovative companies in this space should help accelerate its adoption”

The team at Simulations Plus will use the partner company’s proprietary measurements, drawn from its vast internal databases, to build and refine its predictive model that can accurately predict pK_a values of various chemical compounds. Additionally, Simulations Plus will create and evaluate new algorithms and techniques to further enhance the predictive capabilities of the model.

Dr. Robert Fraczkiewicz, Research Fellow and Project Lead, said: “The importance of this new partnership cannot be overstated, as the outcomes will help improve the accuracy of predictions and greatly expand the chemical coverage space that can be accurately analyzed. In turn, this should help drive next generation safety assessment strategies using ADMET Predictor and GastroPlus. This is especially important for the chemicals, cosmetics, and consumer goods industries, as global regulations have restricted the use of animal testing. Data sharing collaborations between organizations are becoming increasingly valuable in the advancement of machine learning and its applications, and our team is dedicated to providing our partners with reliable, secure, and efficient models and workflows that help them succeed.”

“The utilization of ADMET Predictor within ‘non-pharmaceutical’ markets has been growing, and this collaboration with one of the most innovative companies in this space should help accelerate its adoption,” added Dr. Eric Jamois, Senior Director for Key Accounts and Strategic Alliances. “By combining our advanced property prediction technologies with the data and expertise of our partner, we can achieve more accurate and reliable results. This will help to ensure new chemical products are developed with the highest level of safety. Improvements made to ADMET Predictor will be made available for all clients to apply to their research activities. Simulations Plus continues to invite future collaborations which benefit all user groups and, most importantly, the global communities that we serve.”

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.

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