Narrow the interface, one observation at a time
Steric compatibility alone can leave many arrangements standing. Mutagenesis or a blocking epitope may distinguish them. The useful result is the surviving hypothesis together with the observation that excluded an alternative.
Information-driven docking tools such as HADDOCK already use experimental information. BioTwin’s interface work addresses a narrower job: checking candidate arrangements or deposited contacts under the constraints supported by the particular operation.
| Question | Familiar approach | BioTwin focus | Practical consequence |
|---|---|---|---|
| Starting point | HADDOCK can generate and refine complex models using structural and experimental information. | Begin with the candidate arrangements or deposited structures accepted by the selected method. | Choose the operation that matches the structural information you actually have. |
| Question | Which complex models are consistent with the docking inputs and restraints? | Which proposed arrangements survive the supported contact, steric, mutagenesis or blocking constraints? | Learn which observation rules a candidate in or out. |
| Next evidence | Model confidence still depends on the quality and relevance of the restraints. | Surviving arrangements remain hypotheses, with unsupported interface assumptions visible. | Choose a discriminating interaction experiment. |
Choose the method according to the available inputs. Surviving BioTwin interface hypotheses still require experimental validation.
Match the question to the structural input
Candidate-pose operations and static or deposited-contact analysis have different input requirements. This work is constraint-guided analysis, not a general promise to predict an interface from any pair of unbound proteins. A candidate that survives the checks still needs binding or structural evidence.
Use the surviving arrangement to ask a harder design question
A proposed interface could inform recruiter geometry, a linked binding element or an intervention at a modified protein. Those follow-up methods need the relevant state and compatible structural inputs.
- Recruiter mechanisms · Investigate whether an arrangement could support productive recruitment. Recruiter mechanisms
- Multi-head binding · Check what a proposed interface implies for a linked architecture. Multi-head binding
- Modified proteins · Revisit assumptions when charge or modification state changes. Modified proteins