Investigating Machine Learning Techniques for Drug Re-purpose

In collaboration with friends of Federal University of Viçosa (UFV), we investigated machine learning techniques in order to find potential existing drugs that could be used to inhibit the Covid-19 virus. The work, “Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics” was published at PLOS ONE, and it is available here.

Source code and datasets are available in the Github repository at https://github.com/IsabelaGomes/Prediction_SARSCOV2_inhibitors.