Starting from adenosine triphosphate (ATP), the identification of a novel series of P2Y 12
receptor antagonists and exploitation of their SAR is described. Modifications of the acidic side …

Identifying any extrahepatic excretion phenomenon in preclinical species is crucial for an
accurate prediction of the pharmacokinetics in man. This understanding is particularly key for …

The disposition of atorvastatin, cerivastatin, and indomethacin, established substrates of rat
hepatic basolateral uptake transporters, has been evaluated in suspended rat hepatocytes. …

We present herein a QSAR tool enabling an entirely in silico prediction of human and rat
steady-state volume of distribution (V ss ), to be made prior to chemical synthesis, preceding …

From a search of the available literature, a database of 22 drugs of all charge types and
several different therapeutic classes was compiled to compare rat and human biliary clearance …

In-silico models were generated to predict the extent of inhibition of cytochrome P450
isoenzymes using a set of relatively interpretable descriptors in conjunction with partial least …

QSAR models for a diverse set of compounds for cytochrome P450 1A2 inhibition have
been produced using 4 statistical approaches; partial least squares (PLS), multiple linear …

In silico models that predict the rate of human renal clearance for a diverse set of drugs, that
exhibit both active secretion and net re-absorption, have been produced using three …

Starting with the weak agonist indomethacin, a series of potent, selective CRTh2 (DP2)
antagonists have been discovered as potential treatments for asthma, allergic rhinitis and …

This review of 61 references delineates contemporary computation quantitative structure
activity relationship (QSAR) approaches that have been used to elucidate the molecular …