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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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Библиографические подробности
Главные авторы: Akhondi, Saber A, Kors, Jan A, Muresan, Sorel
Формат: Artigo
Язык:Inglês
Опубликовано: BioMed Central 2012
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC3539895/
https://ncbi.nlm.nih.gov/pubmed/23237381
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-4-35
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