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.