DockThor-VS: a Free Brazilian Platform for Protein-Ligand Virtual Screening Using the Supercomputer Santos Dumont

Vol 2, 2023 - 165200
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Abstract

The DockThor program, developed by our group GMMSB/LNCC, has obtained promising results in comparative studies compared to other well-established docking programs.
Twenty-seven structures are available and ready-to-dock, providing a free large-scale virtual screening service to the scientific community to help fight against COVID-19 and further emergence situations.
The DockThor-VS portal (available at www.dockthor.lncc.br) was developed to facilitate and enable the use of the docking program by the academic community using the computational facilities provided by the SDumont supercomputer.

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Institutions
  • 1 Laboratório Nacional de Computação Científica (LNCC)
  • 2 Fiocruz
  • 3 Universidade Federal de Juiz de Fora
Track
  • Bio- e Quimioinformatics
Keywords
drug design; molecular docking; Virtual Screening; supercomputer