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Posts tagged with "Drug Assays"

  • Drug Assays

    Virtual Screening – As Big As It Currently Gets

    This new paper on “ultra-large” virtual screening is well worth a look in detail. We find a great many lead compounds in this business by random screening of compound libraries, and virtual screening is (as the name implies) the technique of doing this computationally instead of with hundreds (thousands) of sample plates and tireless ro… Read More
  • Animal Testing

    A Toxicological Flag

        Here’s a caution from a new paper out of Manchester. The group had been synthesizing inhibitors of PARG (poly-ADP ribose glycohydrolase), an enzyme involved in DNA repair. The general chemotype is shown at right, but there are a number of variations. That fluorine is a new addition, though. The corresponding cyclopropylmethyl se… Read More
  • Chemical Biology

    Come One, Come All to These Kinases

    Why do some proteins in a family prove very hard to target, while others bind a whole list of inhibitors? This paper takes a look at a particularly dramatic example in the kinase field. That’s a good place for studying such things, since there are a lot of kinases out there, and a lot of… Read More
  • Analytical Chemistry

    More Than One, And Maybe More Than That

    Every so often, we medicinal chemists need reminding that those beautiful X-ray crystallography structures of our ligands bound to target proteins are. . .not quite what we tend to think they are. Here’s a post I did on that a while back, and this new paper quantifies one of the issues. You see, what you… Read More
  • Analytical Chemistry

    The Sartan Contamination Story

    There’s a chemical contamination story in the generic drug industry that just isn’t going away. Late last summer, some lots of valsartan were recalled due to detection of N-nitrosodimethylamine (NDMA), and the problem has just continued since then. We’ll get into the chemistry of this problem in a minute, but first off, looking at… Read More
  • Cancer

    Bromopyruvate Revealed

    3-bromopyruvate is an interesting and controversial compound. It’s been reported to be an active chemotherapy agent, apparently acting via covalent inhibition of glyceraldehyde 3-phosphate dehydrogenase (GAPDH) and subsequent metabolic effects via loss of pyruvate itself. Several years ago, you could come across numerous web pages touting it… Read More
  • Drug Assays

    A Magic Methyl, Spotted in the Wild

    You hear medicinal chemists talking about the “magic methyl”, the big effect that a single CH3 group can have on potency or selectivity. Here’s a new J. Med. Chem. paper that shows one in action.That structure looks like a kinase inhibitor if anything ever did, and so it is. But small changes to it can… Read More
  • Analytical Chemistry

    That One Serotonin Receptor

    Serotonin is perhaps the only neurotransmitter molecule that you could find named in a random poll, thanks to its association with antidepressants. (That association is far messier than popular opinion realizes, but that’s another topic). It’s a complicated one to have embraced, that’s for sure. There are 13 subtypes of GPCR serot… Read More
  • Drug Assays

    Ligand Efficiency Rethought

    Peter Kenny has a paper out on ligand efficiency that’s required reading for medicinal chemists using (or thinking about) that concept as a design tool. I’d recommend reading it with this recent paper – between the two of them, you’re going to have references to a huge swath of the literature on how to measure… Read More
  • Cancer

    Drug Repurposing, Computed

    Here’s an example of something that we’re all going to see more of in the coming years: the computational approach to biochemical pathway discovery and (potentially) new therapies. In this case, the authors are looking at some pretty intractable tumor types (type 3 and type 4 medulloblastoma), which is a good place for discovery in… Read More
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