Computational prediction of potential inhibitors for sars-cov-2 main protease based on machine learning, docking, mm-pbsa calculations, and metadynamics

HIGHLIGHTS

• who: Isabela de Souza Gomes and colleagues from the Editor:, University of Parma, ITALY Federal Vicu0327osa, Vicu0327osa, Minas Gerais, Brazil have published the research: Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics, in the Journal: PLOS ONE of 22/04/2022
• what: In the drug repurposing context, the authors aim to convert the chemical data into an informative numerical feature understandable for predictive models. A rebalance is performed before building the learning model, aiming to attain a more balanced input data and . . .
  

   

  

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