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

MOTIVATION: Current covalent docking tools have limitations that make them difficult to use for performing large-scale structure-based covalent virtual screening (VS). They require time-consuming tasks for the preparation of proteins and compounds (standardization, filtering according to the type of...

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Detalles Bibliográficos
Autores principales: David, Laurianne, Mdahoma, Anissa, Singh, Natesh, Buchoux, Sébastien, Pihan, Emilie, Diaz, Constantino, Rabal, Obdulia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2022
Materias:
Application Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9722222/
https://www.ncbi.nlm.nih.gov/pubmed/36699353
http://dx.doi.org/10.1093/bioadv/vbac090

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