Derek Lowe's commentary on drug discovery and the pharma industry. An editorially independent blog from the publishers of Science Translational Medicine. All content is Derek’s own, and he does not in any way speak for his employer.
I’ve been meaning to write some more about artificial intelligence, machine learning, and drug discovery, and this paper (open access) by Andreas Bender is an excellent starting point. I’m going to be talking in fairly general terms here, but for practitioners in the field, I can recommend this review of the 2020 literature by Pat Walt… Read More
Every two years there’s a big challenge competition in predicting protein folding. That is. . .well, a hard problem. Protein chains have (in theory) an incomprehensibly large number of possible folded states, but many actual proteins just manage to arrange themselves properly either alone or with a few judicious bumps from chaperones. It̵… Read More
I feel like a dose of good ol’ organic chemistry this morning, and a (virtual) meeting I attended yesterday gave me a paper to talk about that delivers some. I was speaking with a local group of modelers and computational chemists (BAGIM), and MIT’s Connor Coley was there presenting some of his group’s work. I… Read More
It’s not surprising that there have been many intersections of artificial intelligence and machine learning with the current coronavirus epidemic. AI and ML are very hot topics indeed, not least because they hold out the promise of sudden insights that would be hard to obtain by normal means. Sounds like something we’re in need of… Read More
DNA-encoded libraries are a technique that many in the field should be familiar with, and they’ve come up many times here on the blog. The basic idea is simple: you build up a set of small molecules with some relatively simple synthetic steps, with plenty of branching at each stage. As a thought experiment, this… Read More
My intent is to start mixing in some non-coronavirus posts along with my pandemic science coverage – you know, like the blog used to be way back earlier in the year (!) Today’s subject might be a good transitional one – it’s an article in the New England Journal of Medicine on coronavirus drug discovery… Read More
I’m sitting in an MIT conference on AI in drug discovery/development as I write this. One of the speakers here (Mathai Mammen, J&J/Janssen) just made a good point – not a new one, but a solid one that deserves some thought. He called for “bilingual” people, by which he means people who have some fluency… Read More
I know that I just spoke about new antibiotic discovery here the other day, but there’s a new paper worth highlighting that just came out today. A team from MIT, the Broad Institute, Harvard, and McMaster reports what is one of the more interesting machine-learning efforts I’ve seen so far, in any therapeutic area. This… Read More
Here’s a letter from Pat Walters and Mark Murcko of Relay Therapeutics on the September report from Insilico Medicine (blogged here) of a drug discovered by AI, specifically generative methods. Here’s their working definition of what that means, which I think most folks in the field can agree with: . . .In this technique, a deep… Read More
I see that there’s press coverage today of “the first AI-generated drug” to go into human trials. Some will recall this similar claims have been made before, so what exactly are we looking at? The compound is DSP-1181, from a collaboration between Sumitomo and the startup Exscientia (out of Dundee). It’s a long-acting 5-HT1a… Read More
