Decoding the Blood-Brain Barrier: Innovative and Scalable Open-Source Machine Learning Model for Drug Permeability

Due to the significantly expanded dimensions of the training dataset collected from a variety of sources, the regression model we developed exhibits greater robustness compared to previously published models. We also demonstrated for the first time the idea of using a classification label as an additional descriptor for a regression task. Among the most important things is the fact that all our models are publicly available and can be used by scientists for their own research.