Enzymes of the UDP-glucuronosyltransferase (UGT) superfamily contribute to the
elimination of drugs from almost all therapeutic classes. Awareness of the importance of …

High through put screening (HTS) was extensively used in attempts to discover new TB
drugs from libraries of pure small molecule compounds many of which complied with the …

Shape-based molecular similarity approaches have been established as important and
popular virtual screening techniques. Recent applications have shown successful screening …

The use of in vitro metabolism in scaling to predict human clearance of new chemical
entities has become a commonplace activity in the research and development of new drugs …

Computational chemistry software for lead discovery has become well established in
pharmaceutical industry and has found its way to the desktop computers of medicinal …

A validated database of 70 molecules known to undergo biotransformation by CYP2C9 was
collated. The molecular alignment program ROCS was used with the query molecule …

We have synthesized two series of bile acid tamoxifen conjugates using three bile acids
lithocholic acid (LCA), deoxycholic acid (DCA), and cholic acid (CA). These bile acid …

WHAT IS ALREADY KNOWN ABOUT THIS SUBJECT• Carboxylic acid NSAIDs are
extensively glucuronidated as either the parent drug or hydroxylated metabolites and …

Mefenamic acid, a non-steroidal anti-inflammatory drug (NSAID), is used commonly to treat
menorrhagia. This study investigated the glucuronidation kinetics of flufenamic, mefenamic …

Activity cliffs have large impact in drug discovery; therefore, their detection and quantification
are of major importance. This work introduces the metric activity cliff enrichment factor and …