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wpwalters.bsky.social
Cheminformatics, ML, Drug Discovery
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　Determine bond order from XYZ format of molecule #RDKit As readers know that recent version of RDKit supports XYZ format which is used in quantum chemistry field. The format doesn't have information of bond order. So to re-construct from the information bond order determination step is required.…

submitted 19 days ago • 2 comments

Machine Learning in Drug Discovery Resources page updated for 2025. github.com/PatWalters/r...

submitted 34 days ago • 5 comments

Deep learning for proteins tutorial: github.com/Graylab/DL4P...

submitted 61 days ago • 1 comment

ChEMBL 35 is out. Happy Holidays! chembl.blogspot.com/2024/12/here...

submitted 76 days ago • 0 comments

Excellent new paper (with code) by my former colleagues Steven Kearnes and Patrick Riley describing a procedure for associating confidence levels with regression model predictions in drug discovery. pubs.acs.org/doi/10.1021/...

submitted 79 days ago • 1 comment

Many of you have seen Gabriele Corso's response to our recent preprint. If you haven't, it's here. www.linkedin.com/pulse/respon...

submitted 80 days ago • 2 comments

I'm thrilled to announce a new preprint describing collaborative work with Ajay Jain and Ann Cleves Jain, "Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows". arxiv.org/abs/2412.02889

submitted 83 days ago • 10 comments

There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .

submitted 101 days ago • 4 comments