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Posts tagged with "In Silico"

  • 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
  • Chemical News

    Down At the Crystal Surface

    If you’re at all involved in producing solid forms of compounds, you’re familiar with the concept of a polymorph. That, put simply, is a different crystalline form, and any given substance can have several. Or a lot more than several. I don’t know what the record is for any single compound, but it’s way up… Read More
  • Drug Assays

    Images of Machine Learning

    Where has machine learning made the most strides in recent years? A lot of people who are into this topic will tell you that it’s image processing, specifically recognition and differentiation of objects. You can see that just by how much more effective reverse imagine searching on the internet has become (to pick a free… Read More
  • Chemical News

    Retrosynthesis: Here It Comes

    Behold the rise of the machines. It’s been going on for a while, but there are landmarks along the way, and we may have just passed another one with the publication of this paper. It’s open-access,  from an interestingly mixed team: the Polish Academy of Science, Northwestern University, the University of Warsaw, the Ulsan Institute i… Read More
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