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This paper quantitatively investigated the contribution of molecular properties to the volume of distribution in human (Vd human) when extrapolated from preclinical animal data, and identified which molecular descriptors and animal species were essential or better for acquiring the optimal accuracy of extrapolation. First, several two‐dimensional molecular descriptors which can potentially contribute...
For the accurate prediction of in vivo hepatic clearance or drug–drug interaction potential through in vitro microsomal metabolic data, it is essential to evaluate the fraction unbound in hepatic microsomal incubation media. Here, a structure-based in silico predictive model of the nonspecific binding (fumic, fraction unbound in hepatic microsomes) for 86 drugs was successfully developed based on...
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