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Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets

BACKGROUND: Assessing compound toxicity at early stages of the drug discovery process is a crucial task to dismiss drug candidates likely to fail in clinical trials. Screening drug candidates against structural alerts, i.e. chemical fragments associated to a toxicological response prior or after bei...

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Библиографические подробности
Опубликовано в: :J Cheminform
Главный автор: Cortes-Ciriano, Isidro
Формат: Artigo
Язык:Inglês
Опубликовано: Springer International Publishing 2016
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC4779235/
https://ncbi.nlm.nih.gov/pubmed/26949417
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-016-0125-7
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