Getting the MAX out of Computational Models: The Prediction of Unbound-Brain and Unbound-Plasma Maximum Concentrations.
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ABSTRACT:
SUBMITTER: Mente S
PROVIDER: S-EPMC4025848 | biostudies-other | 2012 Jun
REPOSITORIES: biostudies-other
Publications
Getting the MAX out of Computational Models: The Prediction of Unbound-Brain and Unbound-Plasma Maximum Concentrations.
Mente Scot S Doran Angela A Wager Travis T TT
ACS medicinal chemistry letters 20120516 6
The objective of this work was to establish that unbound maximum concentrations may be reasonably predicted from a combination of computed molecular properties assuming subcutaneous (SQ) dosing. Additionally, we show that the maximum unbound plasma and brain concentrations may be projected from a mixture of in vitro absorption, distribution, metabolism, excretion experimental parameters in combination with computed properties (volume of distribution, fraction unbound in microsomes). Finally, we ...[more]
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