Sharing data from NMR model prediction validation

Sharing data from NMR model prediction validation

Guillaume Godin Guillaume Godin

Guillaume Godin

Giving computers a sense of smell | Principal Machine Learning Engineer @ Osmo | Data Science Director | Science Reviewer

发布日期: 2024年9月15日
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Dear Community,

I am working on a NMR prediction 13C model build using NMRShiftDB2. The results look very good. Now I would like to get a more robust, independent and accurate dataset for a external validation aka (500-1000 molecules very well annotated and not in NMRShiftDB2). If you have such dataset, please contact me.

Best,

Guillaume

Peter Jarowski

Director at ChemAlive SA

5 个月

Cool. I agree with Zheng. Prediction with DFT. I could of course get involved to build that dataset. ;)

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Zheng Long

5 个月

Perhaps train on DFT computed CS. Apply a scaling factor normalizing the CS from ab initio to existing dataset first, of course.

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Thomas Evangelidis

Founder, CEO & CSO @ AI | ffinity | NMR- & AI-driven Drug Design and Protein Structure Determination

5 个月

Are small fragments suitable for your purpose?

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