Pat Walters
wpwalters.bsky.social
Cheminformatics, ML, Drug Discovery
👤 Joined on 17 November 2024
1997
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- 17 Kas 2024, 22:54
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❤️ Beğendiği Gönderiler
Great read and useful summary of the current state of the art in pose prediction via cofolding methods.
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We ran into this a lot with our QupKake ML model. We found an improvement when selecting the lowest-energy tautomer (using GFN2) to feed into the ML model. But I agree with your points about algorithmic tautomer rules - and that for many ML models it might not matter much.
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Dear stock photo scientists, Please hold the pipette vertically. It improves accuracy when you dispense the bright blue aqueous solution. Signed, Scientists
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