- Pauric Bannigan University of Toronto ,
- Florian Häse University of Toronto & Vector Institute ,
- Matteo Aldeghi University of Toronto & Vector Institute ,
- Zeqing Bao University of Toronto ,
- Alán Aspuru-Guzik University of Toronto & Vector Institute & Canadian Institute for Advanced Research ,
- Christine Allen University of Toronto
Machine learning is enabling leap-step advances in a number of fields including drug discovery and materials science. The current study explores the application of machine learning to address a critical challenge in pharmaceutical formulation development: the prediction of drug release profiles from polymer-based long-acting injectables. Long acting injectables are considered one of the most promising therapeutic strategies for the treatment of chronic diseases as they can afford improved therapeutic efficacy, safety, and patient compliance. The use of polymer materials in such a drug formulation strategy can offer unparalleled diversity owing to the ability to synthesize materials with a wide range of properties. However, the interplay between multiple parameters, including the physicochemical properties of the drug and polymer, make it near to impossible to predict the performance of these systems a priori. This results in a need to develop and characterize a wide array of formulation candidates through extensive and time-consuming in vitro experimentation. In this study, various neural network architectures are constructed and trained, resulting in accurate predictions of drug release profiles that agree with experimental data. The simplicity with which these broadly applicable machine learning models are identified, using a limited amount of training data, is evidence of the promising potential of data-driven approaches in advanced pharmaceutical formulation development.
Supplementary Information for Machine Learning Predictions of Drug Release from Polymeric Long Acting Injectables