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Posts tagged with "In Silico"

  • 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
  • General Scientific News

    Simulation and Understanding

    Roald Hoffmann and Jean-Paul Malrieu have a three-part essay out in Angewandte Chemie on artificial intelligence and machine learning in chemistry research, and I have to say, I’m enjoying it more than I thought I would. I cast no aspersion against the authors (!) – it’s just that long thinkpieces from eminent scientists, especial… Read More
  • Chemical News

    Automated Discovery

    To what extent can scientific discovery be automated? Where are the areas where automation can make the biggest contribution to human efforts? These questions and a number of others are addressed in a very interesting two-part review article on “Automated Discovery in the Chemical Sciences”. The authors, from MIT, are well-equipped (in… Read More
  • Drug Assays

    Down Amongst the Water Molecules

    This new paper shows one reason why it’s so tricky to calculate compound binding in an active site (which is what we’d want to do in order to do effective in silico virtual screening). The authors (a multicenter team from York, Demuris, Vernalis, and St. Jude) are looking at a virulence protein from H. influenzae… Read More
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