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Posts tagged with "In Silico"

  • 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
  • In Silico

    Machine-Mining the Literature

    We’ve made it to the point – a while back, actually – where people who actually know the subject roll their eyes a bit when the term “artificial intelligence” is used without some acknowledgment that it’s not very useful. I think that’s a real sign that it’s becoming useful. Things are to the point wh… Read More
  • Drug Assays

    Lilly’s Virtual Med-Chem Assistant

    Here’s an interesting new paper from Lilly (brought to my attention by Ash Jogalekar on Twitter). “Creating a virtual assistant for medicinal chemistry” is the title, but fear not: this is not something that’s come to elbow you aside at the bench. Well, not yet. What they’re talking about is a software agent that is… Read More
  • Chemical News

    The Cyclofluidic Story

    The recent post here on automation in chemistry (especially medicinal chemistry) is a good intro for this paper in ACS Med. Chem. Letters. It’s from David Parry, who led Cyclofluidic, and I’ve blogged about them a few times over the years. That was a company formed in 2008 in the UK to try to develop… Read More
  • Biological News

    Antibody Design, Publicly Challenged

    Comes now some rather disturbing news in the antibody field. These things are extremely important, both as therapeutics and as research reagents, and developing them for either purpose is no stroll down the garden walk. There are a number of techniques for raising and producing antibodies (see that first link), but they all have their… Read More
  • In Silico

    An Intro to Deep Learning

    I wanted to mention a timely new book, Deep Learning for the Life Sciences, that I’ve received a copy of. It’s by Bharath Ramsundar at Computable, Peter Eastman at Stanford, Pat Walters at Relay, and Vijay Pande at Andreessen Horowitz, and I’ve been using it to shore up my knowledge in this area. From what… Read More
  • In Silico

    Farewell to “Watson For Drug Discovery”

    STAT is reporting that IBM has stopped trying to sell their “Watson for Drug Discovery” machine learning/AI tool, according to sources within the company. I have no reason to doubt that – in fact, I’ve sort of been expecting it. But no one seems to have told IBM’s website programming team, because the pages touting… Read More
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