Drug repurposing targeting COVID-19 3CL protease using molecular docking and machine learning regression approaches
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DOI: 10.1038/s41598-025-02773-7
Abstract: The COVID-19 pandemic has initiated a global health emergency, with an exigent need for an effective cure. Progressively, drug repurposing is emerging as a promising solution for saving time, cost, and labor. However, the number… read more here.
Keywords: molecular docking; drug; docking machine; machine learning ... See more keywords
Evaluation of Docking Machine Learning and Molecular Dynamics Methodologies for DNA-Ligand Systems
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DOI: 10.3390/ph15020132
Abstract: DNA is a molecular target for the treatment of several diseases, including cancer, but there are few docking methodologies exploring the interactions between nucleic acids with DNA intercalating agents. Different docking methodologies, such as AutoDock… read more here.
Keywords: dna; docking machine; machine learning; evaluation docking ... See more keywords