Abstract
Pharmacokinetic (PK) properties of a drug are vital attributes influencing its therapeutic effectiveness, playing an important role in the drug development process. Focusing on the difficult task of predicting PK parameters, we compiled an extensive data set comprising parameters across multiple species. Building upon this groundwork, we introduced the PKStack ensemble model to predict PK parameters across diverse species. PKStack integrates a variety of base models and includes uncertainty in its predictions. We also manually collected PK data from animals as an external test set. We predicted a total of 45 tasks for nine PK parameters in five species, and in general, the prediction accuracy was better for intravenous injections, including parameters such as human Vd (R2 = 0.72, RMSE = 0.31), human CL (R2 = 0.52, RMSE = 0.32), and others. In addition to predictive accuracy, we also considered the interpretability of the results and the definition of the model's application domain. Based on the findings, our model has great potential for practical applications in drug discovery.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
