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Posts tagged with "In Silico"

  • 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
  • Drug Assays

    Not Quite There Yet

    I’ve been meaning to blog about this paper, because its abstract certainly promises a lot: . . .Target prediction software based on machine learning models correctly identified additional macromolecular targets of the computationally designed compound and the structurally related marketed drug azosemide. The study validates computational de n… Read More
  • Cancer

    Artificial Intelligence, You Say?

    Here’s a story from the Telegraph about a small company (Berg Pharmaceuticals), whose headline certainly got my attention: “Cancer drug development time halved thanks to artificial intelligence”. That set off some alarm bells for me, and not because I fear being replaced by a bearded AI quoting mispronounced Latin tags and John Cl… Read More
  • Drug Development

    Modeling the Rats, Who Model the Humans

    When you get down to it, one of the biggest problems in drug discovery is that there is (in most cases) no alternative but doing things the hard way. If you want to find out if your drug is going to work for a given disease, there’s no other way to be sure than to… Read More
  • Biological News

    Artificial Intelligence For Biology?

    A new paper in PLoS Computational Biology is getting a lot of attention (which event, while not trying to be snarky about it, is not something that happens every day). Here’s the press release, which I can guarantee that most of the articles written about this work will be based on. That’s because the paper… Read More
  • In Silico

    Using the Same FEP Ruler

    With free energy perturbation having its time in the calculational spotlight, thanks to Schrödinger and others, it seems worthwhile to link to this new paper. It’s a proposal for a common framework to analyze the results of such work. That’s needed, because (as far as I can tell, as a definite outsider) every group seems… Read More
  • Clinical Trials

    Levels of Data

    Here’s a brief article in Science that a lot of us should keep a copy of. Plenty of journalists and investors should do the same. It’s a summary of what sort of questions get asked of data sets, and the differences between them. There are six broad data analysis categories: 1. Descriptive. This is the… Read More
  • In Silico

    Sanofi Bets on Schrödinger

    Sanofi has signed an expanded deal with Schrödinger, the computational chemistry folks. Here’s something from the press release: Schrödinger has made a number of key scientific breakthroughs in recent years in the areas of protein and ligand structure determination and potency prediction that promise to have a transformative impact on the d… Read More