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Towards interoperable and reproducible QSAR analyses: Exchange of datasets

BACKGROUND: QSAR is a widely used method to relate chemical structures to responses or properties based on experimental observations. Much effort has been made to evaluate and validate the statistical modeling in QSAR, but these analyses treat the dataset as fixed. An overlooked but highly important...

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Main Authors: Spjuth, Ola, Willighagen, Egon L, Guha, Rajarshi, Eklund, Martin, Wikberg, Jarl ES
Formato: Artigo
Idioma:Inglês
Publicado: BioMed Central 2010
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2909924/
https://ncbi.nlm.nih.gov/pubmed/20591161
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-2-5
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