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Posts tagged with "In Silico"

  • In Silico

    Machine Learning’s Awkward Era

    The whole machine learning field has a huge amount to offer chemistry, medicinal chemistry, and biomedical science in general. I don’t think that anyone seriously disputes that part – the arguing starts when you ask when this promise might be realized. In the abstract, the idea of tireless, relentless analysis of the huge piles of… Read More
  • Chemical News

    Automated Reaction Discovery Gets Smarter

    Here’s an interesting paper from the Cronin lab at Glasgow. It’s titled “Controlling an organic synthesis robot with machine learning to search for new reactivity”, and that title alone will make some of the readership here eager to hear more, while sending others fleeing in dismay. It seems difficult to be neutral about suc… Read More
  • Alzheimer's Disease

    The Case of Verge Genomics

    A number of people have passed along the recent press stories about Verge Genomics, a new company out of YCombinator that has just raised $32 million for neuroscience drug discovery. Now that, as literally anyone who’s ever done it can tell you, is a hard field of a hard field, and I wish Verge good… Read More
  • Chemical News

    A Retrosynthesis Contest

    Here’s a retrosynthesis challenge from Merck KGaA in Darmstadt. They’re celebrating the company’s 350th anniversary, and this is apparently part of the festivities. Anyone can enter for free, and the company will choose up to 12 entrants to take part in the competition itself. As I understand it, each selected person/group will th… Read More
  • Analytical Chemistry

    The Entropic Term is Laughing At Us

    There are plenty of things to optimize in a med-chem project other than binding affinity. But if you don’t have at least some level of binding, you may not have a med-chem project. And while from the outside, you might think that understanding how and why compound A binds to a given target while compound… Read More
  • Drug Development

    AI Will Not Threaten Pharma Patents – Not This Way

    I’d class this letter to Nature as “interesting but wrong”. Here’s the argument: . . .A patent is granted only when a compound’s application can be classified as both ‘new’ and ‘invented’. A highly effective compound thrown up by an AI algorithm could indeed be new. Whether it is ‘invented’, however, is debatab… Read More
  • Chemical News

    Relay Calculates Its Way Through

    Bloomberg has a feature on Relay Therapeutics, who are just a few blocks away from me (and where several former colleagues of mine work). It’s a nice writeup, and also features a (relatively rare) spotlight on David Shaw of D. E. Shaw research. He’s one of those guys that you’ve likely never heard of unless… Read More
  • Chemical News

    Calculate Your Way Out of Bad Yields

    I wrote a little while back about a brute-force approach to finding metal-catalyzed coupling conditions. These reactions have a lot of variables in them and can be notoriously finicky about what combination of these will actually give decent amounts of product. At the same time, it appears that almost any given metal-catalyzed coupling reaction is… Read More
  • Drug Development

    BenevolentAI: Worth Two Billion?

    Regular readers will know that I have no problem believing that AI (in its various forms) will definitely have an impact on drug discovery. And regular readers will also know that I’m quite skeptical that it’s going to have an immediate impact on the high-level functions of drug discovery (what target to go after, what… Read More
  • Chemical News

    The Rise of the Rise of the Machines

    There’s yet another paper on computer-devised retrosynthesis out today – it and the previous one make an interesting pair. I have a Nature “New and Views” comment on this one (free access link) for a broader audience, but I’ll expand on my thoughts here. (Update: I’m also going on about this on a Nature podcast… Read More
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