RosettaCommons / RosettaCommons/RFdiffusion

Enforcing a fold on designed binder

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Dominant language
Python
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Description

Hi,

I am trying to understand the design_ppi_scaffolded script. From the comments there, I gather that with this script I should be able to design a binder of a particular fold (let's say helical) - is that so?
Because it looks like the adjacency matrix and secondary structure files provided in the input are for the target protein (not the binder to be designed), so I'm not sure how anything is enforced on the binder fold/conformation (unless there is a mistake in the comments for that script?).

Perhaps I am missing something, but in any case it would also be super useful if you are able to please provide the scaffolds (ppi_scaffolds) that are passed via scaffoldguided.scaffold_dir argument as I can't seem to find them anywhere in the repo.

Many thanks,
Anna Arutyunyan

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Read examples/design_ppi_scaffolded.sh, focusing on its comments and the scaffoldguided.scaffold_dir argument. Trace whether the referenced adjacency matrix and secondary-structure files apply to the target or designed binder, and locate the ppi_scaffolds directory or confirm that it is absent. Done means the script’s fold behavior and scaffold location are clearly documented.

Written by the indexing model from the issue text.

Assessment

Tech stack
python, shell
Domain
bioinformatics, machine-learning
Issue type
Documentation
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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