Collaboration to Develop Machine Learning Models for Human Drug Transporters

Raleigh, North Carolina – National Institute of General Medical Science (NIGMS) at the National Institutes of Health has awarded $210,712 to Collaborations Pharmaceuticals, Inc. (CPI) to initiate a project at the University of Arizona College of Medicine with Professor of Physiology Stephen Wright, PhD, aimed at ultimately developing a suite of machine learning models for human uptake transporters called MegaTrans.

Being able to predict interactions with important human drug transporters would be of value to new drug design to avoid compounds that interact with them and cause undesirable side effects. We propose to test over 1000 drugs against several key transporters. We will then use these data to curate and validate machine learning models. This will enable us to develop a web-based software tool called MegaTrans that will allow scientists to input a molecule structure and predict the likelihood for interactions. This could allow the efficient prioritization of compounds to test.

“We have a long standing collaboration with Professor Wright’s laboratory in the UA Department of Physiology and have developed, validated and published numerous machine learning models with his team over the years. This project is the natural extension of this work as we attempt to generate larger datasets for many of the human relevant transporters for which there is far less consistent data in the public domain,” said Sean Ekins, PhD, chief executive officer of CPI.”

“Our research focuses on determining the cellular and molecular mechanisms by which the kidney transports toxic compounds. Over the years we have narrowed down to focus on a number of clinically relevant human drug transporters. We are excited to branch out to new transporters for our group which will in turn lead to new models and insights into these important proteins.” said Dr. Wright.

“We are very grateful to NIH-NIGMS for their willingness to support this project with the goal of eventually developing software that includes models for a large number of relevant transporters. While we can curate and model much of the public data, there are many transporters with very little data that is public, so we intend to change that and generate models that will allow a better understanding of small molecule-transporter interactions,” Ekins said.

About Collaborations Pharmaceuticals, Inc.

Collaborations Pharmaceuticals, Inc. performs research and development on innovative therapeutics for multiple rare and infectious diseases. We partner with academics or companies to identify and translate early preclinical to clinical stage assets. We have considerable experience of preclinical and computational approaches to drug discovery and toxicity prediction. We have developed software for data curation and machine learning called Assay Central (www.assaycentral.org).

For more information, please visit http://www.collaborationspharma.com/

About the UA College of Medicine – Tucson

The University of Arizona College of Medicine – Tucson is shaping the future of medicine through state-of-the-art medical education programs, groundbreaking research and advancements in patient care in Arizona and beyond. Founded in 1967, the college boasts more than 50 years of innovation, ranking among the top medical schools in the nation for research and primary care. Through the university's partnership with Banner Health, one of the largest nonprofit health care systems in the country, the college is leading the way in academic medicine. For more information, please visit http://www.medicine.arizona.edu.

Contact information CPI

Sean Ekins, Ph.D., D.Sc.

CEO and Founder