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Developing advanced reweighting analysis tutorials #1

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rtb1c13 opened this issue Jan 21, 2022 · 0 comments
Open

Developing advanced reweighting analysis tutorials #1

rtb1c13 opened this issue Jan 21, 2022 · 0 comments
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enhancement New feature or request

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rtb1c13 commented Jan 21, 2022

During the review of v1.0, it was suggested:

"It could be nice to include additional tutorials that demonstrate some of the ideas discussed in Section 6 for improving robustness such as “leave-one-out” cross validation for experimental datasets or bootstrapping uncertainties for HDXer predictions"

Additional tutorials would certainly demonstrate some of the key concepts in analyzing HDXer applications more clearly - this issue can be used to track the development of those tutorials, and any potential future article versions related to these additions.

Current issues:

  • Curate sufficient publicly-available experimental (and computational) data, e.g. for proteins with tightly-defined uncertainties in HDX-MS measurements, with exhaustive MD simulations, or with well-characterized multiple conformations
  • Design and create tutorials demonstrating robustness checks for experimental errors, precision of computed HDX-MS and reweighted population estimates, or conformational sampling of the candidate ensemble.
@rtb1c13 rtb1c13 added the enhancement New feature or request label Jan 21, 2022
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