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Hoffmann, R. A wiki for the life sciences where authorship matters. Nature Genetics (2008)

Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters.

A new quantitative structure-activity relationship (QSAR) technique combining the Free-Wilson method and constructed quantum chemical parameters was used to simulate the aqueous solubility (Sw), 1-octanol/water partition coefficient (Kow) of 14 new synthesized benzanilide derivatives and their 96 h acute toxicity (EC50) to Daphnia magna. The mode of action of the 14 selected compounds to Daphnia magna was shown to be a complex process involving a physical partition stage and a bio-chemical reaction stage. The results also indicated that the joint (QSAR) analysis was much effective than the original Free-Wilson method and Hansch method not only in predicting properties/toxicity, but also in investigating the mode of action of chemicals.[1]


  1. Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters. Wei, D.B., Zhang, A.Q., Han, S.K., Wang, L.S. SAR and QSAR in environmental research. (2001) [Pubmed]
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