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Recent Advances in Understanding the Structure and Reactivity of Clays Using Electronic Structure Calculations

✍ Scribed by P. Boulet; H. C. Greenwell; S. Stackhouse; P. V. Coveney

Publisher
John Wiley and Sons
Year
2006
Weight
8 KB
Volume
37
Category
Article
ISSN
0931-7597

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The widely distributed software tools Cerius2 and ACD/log D Suite have been used to develop a new method for the prediction of the ratio of concentrations of a drug in the brain and blood (BB,quantified as log BB) from structure. The performances of all known blood-brain partitioning prediction meth