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A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

The quality of data used for QSAR model derivation is extremely important as it strongly affects the final robustness and predictive power of the model. Ambiguous or wrong structures need to be carefully checked, because they lead to errors in calculation of descriptors, hence leading to meaningless...

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Библиографические подробности
Опубликовано в: :J Cheminform
Главные авторы: Gadaleta, Domenico, Lombardo, Anna, Toma, Cosimo, Benfenati, Emilio
Формат: Artigo
Язык:Inglês
Опубликовано: Springer International Publishing 2018
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC6503381/
https://ncbi.nlm.nih.gov/pubmed/30536051
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-018-0315-6
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