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  • Chemical News

    Machine Learning: Be Careful What You Ask For

    Let the machine learning wars commence! That’s my impression on reading over the situation I’m detailing today, at any rate. This one starts with this paper in Science, a joint effort by the Doyle group at Princeton and Merck, which used ML techniques to try to predict the success of Buchwald-Hartwig coupling reactions. The idea… Read More
  • Analytical Chemistry

    Disorder and Order

    An interesting feature of many proteins is a disordered region down at the carboxy end. The reason for this feature has been obscure: if there’s part of the protein that just spends its days flailing around uselessly, why go to the trouble of translating it? Many of these tails certainly seem to have no defined structural… Read More
  • Cancer

    PI3K Inhibitors: You’re Doing It Wrong

    Now here’s an interesting connection between cancer and metabolism, with what look to be direct implications for therapy. A large research team (mostly working out of Weill Cornell) reports some new and important details about PI3K inhibitors, a class of kinase inhibitors that has seen a very large amount of development work indeed. I’v… Read More
  • Alzheimer's Disease

    Failure Shouldn’t Be Such an Orphan

    The drug industry has  a huge stockpile of results on projects that have not worked. That much is clear – clinical success rates continue at about 10%, on average, so we have a steady stream failures of all kinds, for all reasons. It would be foolish not to learn as much as we could from… 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
  • The Scientific Literature

    The EU Open Access Fight Continues

    I wrote here about a European plan to mandate open-access scientific publication – one whose sweep many found startling when it was proposed. And some of the ones who were startled were researchers themselves, it seems – here’s an open letter opposing the plan as written. Chemists seem to be among those leading the charge… Read More
  • Biological News

    Engineering Biology, For Real?

    Any article titled “How to Engineer Biology” is going to get a look from me – and when I’m referenced in the opening paragraphs, especially so. This is a piece by Vijay Pande in Scientific American, and I get called out for my naming of the “Andy Grove Fallacy” (found in this post and the… Read More
  • Who Discovers and Why

    A Difficult Birth For Some Ideas

    This fascinating article has nothing to do with drug discovery per se, but it has plenty to do with discovery itself. It’s a memoir of the author’s physicist grandfather, who believed while working at his job at Oak Ridge that he might have come across a big result in probability as related to quantum mechanics… Read More
  • Chemical News

    Here’s What’s Been Done Before

    I enjoyed this ACS Med. Chem. Letters perspective on AI and machine learning in medicinal chemistry. It has several good points to make, and it brought up one that I haven’t gone into here before: if you’re mining the literature, you will get what the literature can tell you. At the very best, the high… 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
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