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Ligand Pose and Orientational Sampling in Molecular Docking

Molecular docking remains an important tool for structure-based screening to find new ligands and chemical probes. As docking ambitions grow to include new scoring function terms, and to address ever more targets, the reliability and extendability of the orientation sampling, and the throughput of t...

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Detalles Bibliográficos
Autores principales: Coleman, Ryan G., Carchia, Michael, Sterling, Teague, Irwin, John J., Shoichet, Brian K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3787967/
https://www.ncbi.nlm.nih.gov/pubmed/24098414
http://dx.doi.org/10.1371/journal.pone.0075992