RosettaCommons / RosettaCommons/RFdiffusion
Is there a way to increase the weight of hotspots?
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- Python
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Description
I want to use hotspots to lock where the designed binder should be. However, I tested around 100 combinations of all potential very hydrophobic AAs. Honestly speaking, I think the designed binders are pretty random around the target. In this plot, for example, under hotspot setting of [A73-A87-A44-A75-A54-A81], I generate 100 backbones and the small cross symbol is the center of each of these 100 backbones. I hope backbones could be above the light green plane, so I select hotspots who are also located above the light green plane. However, just like we see in FINAL.html file, hotspots don't force all backbones around the place I want.
Is there a way to increase the weight of hotspots? So that, I can tell RFdiffusion to strongly generate backbones around the hotspots.
Thanks in advance!
FINAL.zip
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
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Research direction
Start by inspecting the attached FINAL.zip and FINAL.html, focusing on the hotspot setting [A73-A87-A44-A75-A54-A81] and the generated backbone locations. Determine whether the current hotspot behavior exposes a weighting mechanism or requires a design decision; done should mean a documented, reproducible way to make generated backbones concentrate more strongly around selected hotspots.
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Assessment
- Tech stack
- python
- Domain
- bioinformatics, machine-learning
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100