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Posts tagged with "In Silico"

  • 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
  • Chemical News

    Saturated Heterocyclic Rings And Their Personalities

    Here’s a ring system that you’ve never used before – the cyclopropyl system in purple at the end of the row in the diagram at right. It’s described in this paper from GSK-Stevenage as a new morpholine isostere. A 4-morpholino-pyrimidine hinge binder core is preferred in many PI3K and PIKK inhibitors, but the team was… Read More
  • In Silico

    Text-Mining: Preparing for Battle in India

    Since I was just blogging the other day about a machine-learning paper that worked its way through decades of abstracts for materials science papers, this news is timely. Carl Malamud and a team at Jawaharlal Nehru University in New Delhi have assembled a rather huge repository of journal articles (they’re aiming for about 73 million of… Read More
  • In Silico

    Get Ready to Recalculate

    Here’s a new paper on ChemRxiv that is very much worth reading if you’re a computational chemist (or work with them). And it makes a larger point that’s applicable to everyone else – not an original point, I fear, but it keeps on coming up. The computational part first: it has to do with Density… Read More
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