Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics

• Isabela de Souza Gomes ,

  Contributed equally to this work with: Isabela de Souza Gomes, Charles Abreu Santana

  Roles Conceptualization, Data curation, Formal analysis, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliation Department of Computer Science, Universidade Federal de Viçosa, Viçosa, Minas Gerais, Brazil

  https://orcid.org/0000-0001-9311-707X

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• Charles Abreu Santana ,

  Contributed equally to this work with: Isabela de Souza Gomes, Charles Abreu Santana

  Roles Conceptualization, Data curation, Formal analysis, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliations Department of Biochemistry and Immunology, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazil, Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazil

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• Leandro Soriano Marcolino,

  Roles Validation, Writing – review & editing

  Affiliation School of Computing and Communications, Lancaster University, Lancaster, United Kingdom

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• Leonardo Henrique França de Lima,

  Roles Conceptualization, Funding acquisition, Methodology, Supervision

  Affiliation Department of Exact and Biological Sciences, Universidade Federal de São João del-Rei, Sete Lagoas Campus, Sete Lagoas, Minas Gerais, Brazil

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• Raquel Cardoso de Melo-Minardi,

  Roles Funding acquisition, Supervision, Writing – review & editing

  Affiliations Department of Biochemistry and Immunology, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazil, Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, Brazil

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• Roberto Sousa Dias,

  Roles Formal analysis, Methodology

  Affiliation Department of General Biology, Universidade Federal de Viçosa, Viçosa, Minas Gerais, Brazil

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• Sérgio Oliveira de Paula,

  Roles Formal analysis, Methodology

  Affiliation Department of Microbiology, Universidade Federal de Viçosa, Viçosa, Minas Gerais, Brazil

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• Sabrina de Azevedo Silveira

  Roles Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: sabrina@ufv.br

  Affiliation Department of Computer Science, Universidade Federal de Viçosa, Viçosa, Minas Gerais, Brazil

  https://orcid.org/0000-0002-4723-2349

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