Validation and extraction of molecular-geometry information from small-molecule databases

A freely available small-molecule structure database, the Crystallography Open Database (COD), is used for the extraction of molecular-geometry information on small-molecule compounds. The results are used for the generation of new ligand descriptions, which are subsequently used by macromolecular m...

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Detalles Bibliográficos
Autores principales: Long, Fei, Nicholls, Robert A., Emsley, Paul, Gražulis, Saulius, Merkys, Andrius, Vaitkus, Antanas, Murshudov, Garib N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5297913/
https://www.ncbi.nlm.nih.gov/pubmed/28177306
http://dx.doi.org/10.1107/S2059798317000079

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5297913/
https://www.ncbi.nlm.nih.gov/pubmed/28177306
http://dx.doi.org/10.1107/S2059798317000079

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