Developing advanced reweighting analysis tutorials #1
Description
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.