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Posts tagged with "In Silico"

  • Drug Assays

    Images of Machine Learning

    Where has machine learning made the most strides in recent years? A lot of people who are into this topic will tell you that it’s image processing, specifically recognition and differentiation of objects. You can see that just by how much more effective reverse imagine searching on the internet has become (to pick a free… Read More
  • Chemical News

    Retrosynthesis: Here It Comes

    Behold the rise of the machines. It’s been going on for a while, but there are landmarks along the way, and we may have just passed another one with the publication of this paper. It’s open-access,  from an interestingly mixed team: the Polish Academy of Science, Northwestern University, the University of Warsaw, the Ulsan Institute i… Read More
  • Analytical Chemistry

    Way Down There in the Pores

    Let’s get physical-organic. A big topic of research in recent years has been the properties of liquids and solids under boundary conditions. By that sweeping statement, I mean questions such as “When does a small cluster of metal atoms start to act like a small piece of bulk metal? Why is there a transition, and… Read More
  • In Silico

    Objections to (Some) Drug Discovery AI

    Here’s a piece to start some arguing: “AI in Drug Discovery is Overhyped”, by Mostapha Benhenda. I realize that a lot of people will read that title and go “Well, yeah, sure”, but it’s definitely worth seeing some specific examples (which the post has). Update: some of the authors involved have left detailed comm… Read More
  • Drug Industry History

    Reading the Minds of Medicinal Chemists

    I suppose that all of us medicinal chemists should be flattered by this press release. According to it: Medicinal chemistry is among one of the most important and intellectually-challenging professions on the planet. It takes decades of training and experience to learn the properties of the thousands of molecules and their effects on the biological… Read More
  • Analytical Chemistry

    Stereochemical Mysteries, Solved

    Ask a chemist (I’ll do) about optical rotation, and you’ll get a confident answer about how right- and left-handed isomers of chiral compounds will rotate polarized light that shines through a solution of one of them. Ask one of us exactly how it does that, and in 99 cases out of a hundred, you’ll witness… Read More
  • Business and Markets

    Knock Six Years Off Your Timeline. Um.

    There’s only one honest answer to the question “How long does it take to develop a new drug?”, and that’s “Too @#$! long”. In the same way, the only honest answer to “What are the average chances for a drug candidate’s success?” is “Too @#$! low”. The combination of those two factors… Read More
  • Analytical Chemistry

    Nature Doesn’t Abhor a Vacuum As Much As You’d Think

    I wrote some years ago about the case of a protein that seemed to have a completely empty binding pocket – empty, as in not even any water molecules hanging around in there. There are a number of these known, and there’s a lot of arguing about them among both experimental and computational chemists. You’d… Read More
  • Drug Assays

    Model This?

    Via Ash Jogalekar on Twitter, I came across this new paper from researchers at AstraZeneca (and collaborators in Sweden, the UK, and Denmark) on the synthesis and activity of some plasmin inhibitors. Plasmin is an anticoagulation target, and has a lysine-binding site in its Kringle-1 domain (yeah, that’s the real name) that is the site of… Read More
  • Drug Assays

    Software Eats the World, But Biology Eats It

    I can strongly recommend this Bruce Booth post at LifeSciVC on computational models in drug discovery. He’s referencing Marc Andreessen’s famous “Why Software Is Eating the World” essay when he titles his “Four Decades of Hacking Biotech and Yet Biology Still Consumes Everything”. To tell you about where Bruce i… Read More
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