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Posts tagged with "In Silico"

  • 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
  • Clinical Trials

    An AI-Generated Drug?

    There were some headlines the other day about the “first AI-discovered drug”, so that should send us to the work in question to see what’s going on. The company in question is called Deep Genomics, and here’s what its founder has to say: “Making drugs has traditionally been a gambling game. Big Pharma is throwing… Read More
  • Clinical Trials

    What’s Crucial And What Isn’t

    One of the reasons that people in or near this business can write such gaudy press releases is that it has so many moving parts. That lets everyone claim that the part that they’re addressing is Crucial. Think of a car: the wheels are indeed key to mobility, but so is the engine. As is… Read More
  • Biological News

    And Now For A Bit of Quantum Mechanics

    OK, today’s blog post is going to be even weirder than usual – we’re going to wander off into quantum mechanics. And into a particular borderland of it where have been a lot of interesting hypotheses and speculations, but plenty of hand-waving hoo-hah, so it’s important to realize the risks up front. But here we go. Read More
  • Drug Assays

    Has AI Discovered a Drug Now? Guess.

    Here is an interesting paper in Nature Biotechnology on computational drug design, and if you read it without reading any of the accompanying articles about it, you will have a perfectly good time. There are things that you will be impressed by, and there are things that you will argue with, but that’s how most papers… Read More
  • Chemical News

    Robotic Flow Synthesis: The Latest Version

    Here’s another step along the way to automated synthesis, in a new paper from MIT. The eventual hope is to unite the software and the hardware in this area, both of which are developing these days, and come up with a system that can produce new compounds with a minimum of human intervention. Let’s stipulate… Read More
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