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Consistency of systematic chemical identifiers within and between small-molecule databases

BACKGROUND: Correctness of structures and associated metadata within public and commercial chemical databases greatly impacts drug discovery research activities such as quantitative structure–property relationships modelling and compound novelty checking. MOL files, SMILES notations, IUPAC names, an...

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Detalles Bibliográficos
Autores principales:	Akhondi, Saber A, Kors, Jan A, Muresan, Sorel
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BioMed Central 2012
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3539895/ https://www.ncbi.nlm.nih.gov/pubmed/23237381 http://dx.doi.org/10.1186/1758-2946-4-35

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