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Posts tagged with "In Silico"

  • In Silico

    AI, Machine Learning and the Pandemic

    It’s not surprising that there have been many intersections of artificial intelligence and machine learning with the current coronavirus epidemic. AI and ML are very hot topics indeed, not least because they hold out the promise of sudden insights that would be hard to obtain by normal means. Sounds like something we’re in need of… Read More
  • Drug Assays

    Machine Learning On Top of DNA Encoded Libraries

    DNA-encoded libraries are a technique that many in the field should be familiar with, and they’ve come up many times here on the blog. The basic idea is simple: you build up a set of small molecules with some relatively simple synthetic steps, with plenty of branching at each stage. As a thought experiment, this… Read More
  • Covid-19

    Calculating Your Way to Antivirals

    My intent is to start mixing in some non-coronavirus posts along with my pandemic science coverage – you know, like the blog used to be way back earlier in the year (!) Today’s subject might be a good transitional one – it’s an article in the New England Journal of Medicine on coronavirus drug discovery… Read More
  • Drug Industry History

    Two Tribes

    I’m sitting in an MIT conference on AI in drug discovery/development as I write this. One of the speakers here (Mathai Mammen, J&J/Janssen) just made a good point – not a new one, but a solid one that deserves some thought. He called for “bilingual” people, by which he means people who have some fluency… Read More
  • In Silico

    Machine Learning for Antibiotics

    I know that I just spoke about new antibiotic discovery here the other day, but there’s a new paper worth highlighting that just came out today. A team from MIT, the Broad Institute, Harvard, and McMaster reports what is one of the more interesting machine-learning efforts I’ve seen so far, in any therapeutic area. This… Read More
  • Drug Development

    Arguing on AI Drug Discovery

    Here’s a letter from Pat Walters and Mark Murcko of Relay Therapeutics on the September report from Insilico Medicine (blogged here) of a drug discovered by AI, specifically generative methods. Here’s their working definition of what that means, which I think most folks in the field can agree with: . . .In this technique, a deep… Read More
  • Drug Development

    Another AI-Generated Drug?

    I see that there’s press coverage today of “the first AI-generated drug” to go into human trials. Some will recall this similar claims have been made before, so what exactly are we looking at? The compound is DSP-1181, from a collaboration between Sumitomo and the startup Exscientia (out of Dundee). It’s a long-acting 5-HT1a… Read More
  • General Scientific News

    Will It Learn? Can It Learn?

    OK, we’re going to get a bit esoteric this morning. There are all kinds of things going on in the world, but I’m going to seek refuge for a little bit in abstraction, and if that’s your sort of thing, then let’s lift off. This is broadly on the hot topic of machine learning, which… Read More
  • Analytical Chemistry

    Only Connect

    Anyone who’s done fragment-based drug design (especially) or who has just looked at a lot of X-ray crystal structures of bound ligands will be able to back up this statement: if you sit down with a series of such structures, all bound to the same site, it is very, very difficult to rank-order them in… Read More
  • In Silico

    How To Deal With Machine Learning Papers

    Here’s a very useful article in JAMA on how to read an article that uses machine learning to propose a diagnostic model. It’s especially good for that topic, but it’s also worth going over for the rest of us who may not be diagnosing patients but who would like to evaluate new papers that claim… Read More