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Different Screening, Different Thermodynamics?

Chris Lipinski and the folks at Collaborative Drug Discovery send word of an interesting webinar that will take place this coming Wednesday (October 22nd) at 2 PM EST. It’s on enthalpic and entropic trends in ligand binding, and how various screening and discovery techniques might bias these significantly.
Here’s the registration page if you’re interested. I’m curious about what they’ve turned up – my understanding is that it will explore, among other things, the differences in molecules selected by industry-trained medicinal chemists versus the sorts that are reported by more academic chemical biologists. As has come up here several times in the past, there certainly do seem to be some splits there, and the CDD people seem to have some numbers to back up those impressions.

7 comments on “Different Screening, Different Thermodynamics?”

  1. Pete says:

    When thinking about enthalpy and entropy in drug discovery, it can be instructive to pose the question as to how isothermal systems (e.g. live humans) ‘sense’ the benefits of binding that is enthalpically-driven. It’s also worth remembering that the contribution of an intermolecular contact (or group of contacts) is not in geneneral an experimental observable. I have linked a blog post on thermodynamics and molecular interactions as the URL for this comment.

  2. Wavefunction says:

    I am thinking that at least part of the discussion would be about Ernesto Freire’s work which has been discussed here and elsewhere a few times (see link in handle).

  3. Wavefunction says:

    I am thinking that at least part of the discussion would be about Ernesto Freire’s work which has been discussed here and elsewhere a few times (see link in handle).

  4. annon 2 says:

    Sorry about being so cynical, but here we go again with another of Lipinski’s guidelines, rules, or such.

  5. DLIB says:

    @Pete
    Because if you Pete an isothermal being had all your binding events in your body driven by entropy in our oxygen atmosphere at room temperature you’d be C02 and water (in time) and some powdered something….we all die an entropic death. Your body needs enthalpically driven reactions to stay isothermal so eat that enthalpic food (but not too much)

  6. looking forward for tomorrows webinar

  7. Barry Bunin says:

    We appreciate the >400 people who registered for our upcoming GoToWebinar “Are Your Compounds Biased by Your Discovery Techniques?”. This will not be a typical marketing event, rather a scientific debate based on data regarding the inherent biases in methods. We will touch on Ernesto Freire’s important work and explore what can be gleaned solely based on p chem properties and how to perhaps correct for biases.

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