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Implement maxpool sampling #420

Merged
merged 3 commits into from
Apr 29, 2024
Merged

Implement maxpool sampling #420

merged 3 commits into from
Apr 29, 2024

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stephaniewankowicz
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@stephaniewankowicz stephaniewankowicz commented Apr 25, 2024

To reduce the number of conformers needed to sample, we implement an initial round of spare sampling, maxpool the map and model and then sample more finely around the chi angles directed by maxpooling.

We tested this on all individual residues in the test dataset looking for RMSD changes > 0.5 and RSCC changes > 0.2. We only found 4 such examples.

Additionally, the Rfree stays almost exactly the same with 51% of structures having improved Rfree.

One nice feature is that we often end up modeling fewer altlocs per residue.

This will allow us to 1) speed up aromatic sampling (speeds this up by 100x) , 2) start to think about how to implement improved backbone sampling (and still allow extensive sampling in the side chain), 3) allow for this to be implemented with water sampling.

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Stephanie (Mullane) Wankowicz added 3 commits April 24, 2024 18:03
To reduce the number of conformers needed to sample, we implement an initial round of spare sampling, maxpool the map and model and then sample more finely around the chi angles directed by maxpooling
@stephaniewankowicz stephaniewankowicz merged commit 37da920 into dev Apr 29, 2024
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@stephaniewankowicz stephaniewankowicz deleted the maxpool branch April 29, 2024 19:10
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