Non-specific binding of compounds in in vitro metabolism assays: a comparison of microsomal and hepatocyte binding in different species and an assessment of the accuracy of prediction models
Iain Gardner, Mandy Xu, Chunyan Han, Yi Wang, Xingjin Jiao, Masoud Jamei, Hiba Khalidi, Peter Kilford, Sibylle Neuhoff, Roz Southall, David B. Turner, Helen Musther, Barry Jones & Simon Taylor
Non-specific binding in in vitro metabolism systems leads to an underestimation of the true intrinsic metabolic clearance of compounds being studied. Therefore in vitro binding needs to be accounted for when extrapolating in vitro data to predict the in vivo metabolic clearance of a compound. While techniques exist for experimentally determining the fraction of a compound unbound in in vitro metabolism systems, early in drug discovery programmes computational approaches are often used to estimate the...
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