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Posts tagged with "In Silico"

  • Chemical News

    Calculating A Few Too Many New Compounds

    The phrase “automatic chemical design” will generally get my attention, especially when it’s applied to drug-like molecules. And that’s one the the key parts of this paper, from researchers at Harvard, Toronto, and Cambridge. From what I can see, they’re trying to come up with a new technique for generating potential n… Read More
  • Alzheimer's Disease

    The Limits of Big Data

    I fear that mentioning the phrase “Big Data” in the first sentence of a blog post will make half the potential readers suddenly remember that they have podiatrist appointments or something. But that’s the only way to approach this article at Wired. After all, the title is “The Cure For Cancer is Data – Mountains of… Read More
  • Cancer

    Better, Faster, More Comprehensive Manure Distribution

    So today brings news that Microsoft is working on curing cancer in the next five or ten years. That, I’m sure, will come as a relief, especially to those people who’ve had the company’s software crash on them recently. For some reason, the UK press is especially susceptible to Amazing Cancer Cure stories (and to… Read More
  • Chemical News

    Predicting New Reactions

    While working on my talk on robotics and artificial intelligence, I was sent a link to this paper (PDF) which I thought was worth a look. It’s from a team at the University of Münster, and what they’re trying to do is look for patterns in the entire corpus of synthetic reactions. They’ve used data… Read More
  • Chemical News

    The Algorithms Are Coming

    I think that every synthetic organic chemist should take a look at this paper in Angewandte Chemie. It’s on the application of computer algorithms to planning synthetic routes, which is a subject that’s been worked on for fifty years or more – without, it has to be said, making too much of an impression on… Read More
  • Drug Assays

    More Binding Sites Than Are Dreamt of in Your Philosophy

    Cryptic binding sites: now there’s a puzzle for you. When you look at a protein structure, even if you know nothing about its function, you can usually spot small-molecule binding sites without too much trouble. They tend to be pocket-like folds, often with particular polar motifs. (If the protein is an enzyme, the binding site/active… Read More
  • Animal Testing

    A Terrific Paper on the Problems in Drug Discovery

    Here’s a really interesting paper from consultants Jack Scannell and Jim Bosley in PLoS ONE, on the productivity crisis in drug discovery. Several things distinguish it: for one, it’s not just another “whither the drug industry” think piece, of which we have plenty already. This one get quantitative, attempting to figure out… Read More
  • Drug Assays

    Clouding Biology: That Verb Cuts Both Ways

    Here’s Steve Dickman at Forbes with a look at “cloud biology” approaches to medicine and drug discovery. This is an area I’ve written about several times before, and I also recommend Wavefunction’s take on this. I particularly like the quote from Mark Murcko about having to extrapolate from biology that’s “ Read More
  • Chemical News

    One Step Beyond! Maybe More.

    There are plenty of useful drugs whose structures are, well, odd-looking. Antibiotics, as a class, have a lot of these: macrocycles, polyenes, polyhydroxylated beasts that don’t fit in with a medicinal chemist’s ideas of what a reasonable compound should look like. The “Rule of Five” metrics have been debated endlessly for w… Read More
  • Drug Assays

    Pattern-Matching Binding Sites

    Here’s a recent paper that bears on the “How many binding pockets are there” question. Or maybe that’s the “How many different types of binding pockets” question, which last came up around here a couple of years ago. That one was a computational approach that suggested that there were around 500 different varieti… Read More
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