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Posts tagged with "In Silico"

  • Drug Assays

    Watch that Little Letter “c”

    Hang around a bunch of medicinal chemists (no, really, it’s more fun than you’d think) and you’re bound to hear discussion of cLogP. For the chemists in the crowd, I should warn you that I’m about to say nasty things about it. For the nonchemists in the crowd, logP is a measure of how greasy… Read More
  • Drug Development

    Predicting Toxicology

    One of the major worries during a clinical trial is toxicity, naturally. There are thousands of reasons a compound might cause problem, and you can be sure that we don’t have a good handle on most of them. We screen for what we know about (such as hERG channels for cardiovascular trouble), and we watch… Read More
  • Drug Assays

    The Artificial Intelligence Economy?

    Now here’s something that might be about to remake the economy, or (on the other robotic hand) it might not be ready to just yet. And it might be able to help us out in drug R&D, or it might turn out to be mostly beside the point. What the heck am I talking about… Read More
  • In Silico

    Rational Drug Design. Hmm.

    Here’s a huge review that goes over most everything you may have wanted to know about what’s called “rational drug design”. The authors are especially addressing selectivity, but that’s a broad enough topic to cover all the important features. (If you can’t access the paper, here’s a key graphic from it). … Read More
  • Drug Development

    Putting a Number on Chemical Beauty

    There’s a new paper out in Nature Chemistry called “Quantifying the Chemical Beauty of Drugs”. The authors are proposing a new “desirability score” for chemical structures in drug discovery, one that’s an amalgam of physical and structural scores. To their credit, they didn’t decide up front which of these… Read More
  • In Silico

    A Look Into the Future?

    For a look into a possible drug-discovery future (from the computational optimist viewpoint), you might want to check out a brief bit of science fiction, “Alpha Shock“, in the Journal of Computer-Aided Molecular Design. Some excerpts to give you the general idea: “. . .Of course, the compounds were of little value if they couldn… Read More
  • In Silico

    Where’s the Best Place to Apply Modeling to Drug Discovery?

    An e-mail correspondent and I were discussing this question, and I thought it would be an interesting one for everyone. He’s a computational guy, and he’s been wondering where the best use of computation/modeling effort in drug research might be. The obvious place to apply it is in lead generation and SAR development – but… Read More
  • In Silico

    Foldit Notches a Protein Structure Success (And Some Failures)

    I wrote last year about Foldit, a collaborative effort to work on protein structure problems that’s been structured as an open-access game. Now the team is back with another report on how the project is going, and it’s interesting stuff. The headlines have generally taken the “Computer Gamers Solve Incredible Protein Problem That… Read More
  • In Silico

    Design a Molecule, Win an IPad (Which is More Than You Usually Get)

    For those of you who are (or have always wanting to try being) molecular modelers, Cresset Design is holding a contest you might enjoy. They’re putting up a molecule and giving out temporary licenses to their modeling software, and inviting people to come up with the closest bioisosteric match. The winner gets a free IPad2. Read More
  • In Silico

    Modeling and Structure

    Man, am I getting all kinds of comments (here and by e-mail) about my views on modeling, QSAR, and the like. I thought it might be helpful for me to clarify my position on these things. First off, structure. It’s a valuable thing to have. My comments on the recent Nature Reviews Drug Discovery article… Read More
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