The success of mechanism-based drug discovery depends on the definition of the drug
target. This definition becomes even more important as we try to link drug response to genetic …

… It's that the chemists who use machines will replace those that don’t”! We hope that this
paper will stimulate experimental scientists to consider deeper integration of computational …

Steroids play an important role in the regulation of normal physiology and the treatment of
disease. Steroid receptors have classically been described as ligand-activated transcription …

To be considered for further development, lead structures should display the following
properties: (1) simple chemical features, amenable for chemistry optimization; (2) membership to …

The optimization of low‐potency leads into drugs is often accompanied by an increase in
molecular weight (M r ) and lipophilicity, as a consequence of affinity enhancement. Hits with …

… Whereas 17β-estradiol initiates a very rapid (t 1/2 < 2 s) rise in intracellular calcium
concentrations, G-1 produces a slower (t 1/2 ∼ 30 s) but ultimately comparable calcium increase (Fig…

… Property distributions were analyzed using the Histogram program, written by Stefan Ervik
and Tudor Oprea. This routine performs a histogram-type of analysis on large numbers of data…

Estrogen is central to many physiological processes throughout the human body. We have
previously shown that the G protein–coupled receptor GPR30 (also known as GPER), in …

… However, we always caution that a simple four category system won't predict every interaction.
BDDCS doesn't propose that every drug in a class will be substrates or not substrates for …

Here, we compile the Biopharmaceutics Drug Disposition Classification System (BDDCS)
classification for 927 drugs, which include 30 active metabolites. Of the 897 parent drugs, 78.8…