Towards interoperable and reproducible QSAR analyses: Exchange of datasets

<p>Abstract</p> <p>Background</p> <p>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 overlo...

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Hlavní autoři:	Spjuth Ola, Willighagen Egon L, Guha Rajarshi, Eklund Martin, Wikberg Jarl ES
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	BMC 2010-06-01
Edice:	Journal of Cheminformatics
On-line přístup:	http://www.jcheminf.com/content/2/1/5
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