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

WIRE)-- Simulations Plus, Inc. (Nasdaq: SLP), a leading provider of modeling and simulation software and services for pharmaceutical safety and efficacy, today 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. Dr. Robert Fraczkiewicz, Research Fellow and project lead, said: "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."