wpwalters.bsky.social
Cheminformatics, ML, Drug Discovery
26 posts
1,727 followers
360 following
Getting Started
Active Commenter
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All of it! Lots of great new datasets. More new blogs coming online with great content. Open science at its best!
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Super cool!
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Thank for the invitation @freundlichgroup.bsky.social. I had a blast!
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Yes, absolutely! The approach was designed to facilitate interpretation by med chemists.
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Well said, thank you Rommie!
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I'm not happy with the way this all went down. I have tremendous respect for Gabriele and the rest of the DiffDock authors. Their work has broken new ground and helped advance machine learning in drug discovery. If I had to do it over again, I'd do things differently.
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@prof-ajay-jain.bsky.social's response is here. www.linkedin.com/pulse/more-r...
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My "response to the response" is here. www.linkedin.com/pulse/my-res...
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I don't know. All the DiffDock results we report are from the original DiffDock paper.
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This is great, thanks for sharing
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Point taken
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For AutoDock-Vina, we directly compared with what was in the DiffDock paper.
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These have different uses. The one liner gets the SMILES for a particular ligand. My script uses that SMILES to assign bond orders, which are missing in PDB files.
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I prefer to think of myself as a realistic enthusiast 😆
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Hey Polaris!
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What do you mean by "We should always check if the Butina split actually worked"? Do you have suggestions on better splitting approaches?
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I do ML and put together benchmarks and guidelines for model evaluation.
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Please add me, thanks!
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Glad to be here!