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A toolkit for covalent docking with GOLD: from automated ligand preparation with KNIME to bound protein-ligand complexes.

Laurianne DavidAnissa MdahomaNatesh SinghSébastien BuchouxEmilie PihanConstantino DiazObdulia Rabal
Published in: Bioinformatics advances (2022)
online.
Keyphrases
  • protein protein
  • molecular dynamics
  • machine learning
  • molecular dynamics simulations
  • social media
  • high throughput
  • small molecule
  • healthcare
  • amino acid
  • binding protein
  • solid phase extraction