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Posts tagged with "In Silico"

  • In Silico

    Unicorn Software for Drug Discovery

    So here’s the dream. You sit down at the keyboard and load a file of the structure of your new drug target – you’ve discovered that inhibition of Whateverase II or a ligand for the Type IV Whazzat receptor would be a good candidate for modifying some disease. You type out a few commands, and… Read More
  • In Silico

    Watson and Pfizer

    I have wondered several times around here about how (and if) IBM’s Watson platform is going to be able to help out with drug discovery, and it looks like we may be able to find that out. Pfizer has signed up with IBM to use the Watson technology in its immuno-oncology research. Here we go: Watson… Read More
  • Chemical News

    Nitration Isn’t So Simple

    OK, let’s get physical organic here for a little while. For atat ose outside the field, physical organic chemistry is the branch that studies how and why the reactions of organic chemistry happen – the details of which bonds break and form, in what order, in what arrangement, where the atoms and electrons are moving and… Read More
  • Chemical News

    David Weininger and Chemical Names

    David Weininger passed on last week, and you probably have to be into chemoinformatics for that name to immediately register. He came up with the SMILES notation for chemical structures, though, so that should make his contributions clear. Here’s an excellent appreciation by Anthony (“Ant”) Nicholls that will really give you a sen… Read More
  • 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