Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors.

ABSTRACT: Background: Aurora kinase B (AurB) is a pivotal regulator of mitosis, making it a compelling target for cancer therapy. Despite significant advances in protein kinase inhibitor development, there are currently no AurB inhibitors readily available for therapeutic use. Methods: This study introduces a machine learning-assisted drug repurposing framework integrating quantitative structure-activity relationship (QSAR) modeling, molecular fingerprints-based classification, molecular docking, and molecular dynamics (MD) simulations. Using this pipeline, we analyzed 4680 investigational and approved drugs from DrugBank database. Results: The machine learning models trained for drug repurposing showed satisfying performance and yielded the identification of saredutant, montelu

SUBMITTER: Ion GND 

PROVIDER: S-EPMC11768374 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature