In drug design, it is crucial to have reliable information on how a chemical entity behaves in
the presence of metabolizing enzymes. This requires substantial experimental efforts. …

This study describes the generation of a three-dimensional quantitative structure activity
relationship (3D-QSAR) model for 29 structurally diverse, competitive CYP2C9 inhibitors …

Predictions of the metabolic sites for new chemical entities, synthesized or only virtual, are
important in the early phase of drug discovery to guide chemistry efforts in the synthesis of …

The aim of the present study is to develop a method for predicting the site at which molecules
will be metabolized by CYP 2C9 (cytochrome P450 2C9) using a previously reported …

We compare three different approaches to scale clearance (CL) from human hepatocyte and
microsome CL int (intrinsic CL) for 52 drug compounds. By using the well-stirred model with …

This study describes the use of alignment-independent descriptors for obtaining qualitative
and quantitative predictions of the competitive inhibition of CYP2C9 on a serie of highly …

Systematic under-prediction of clearance is frequently associated with in vitro kinetic data
when extrapolated using physiological scaling factors, appropriate binding parameters and the …

Freshly isolated hepatocytes are considered the gold standard for in vitro studies of hepatic
drug disposition. To ensure a reliable supply of cells, cryopreserved human hepatocytes are …

Drug transporter inhibitors are important tools to elucidate the contribution of transporters to
drug disposition both in vitro and in vivo. These inhibitors are often unselective and affect …

Cryopreserved hepatocytes are often used as a convenient tool in studies of hepatic drug
metabolism and disposition. In this study, the expression and activity of drug transporters in …