A reachable conformer needs a useful destination
RDKit already generates molecular conformers and supports geometric constraints. BioTwin’s target-focused analysis asks how a tether spans chosen recognition and reaction sites, with conformer sampling and separate enumeration of linker options. A candidate that reaches a distance still needs the orientation and steric clearance required by its intended chemistry.
Compare alternatives and their assumptions
In the Lp(a) program, BioTwin compared alternative molecular designs and their supporting assumptions, helping define a candidate program and a focused laboratory verification plan.
Combine reach with access and reaction geometry
Fit/access analysis can test obstructions, while multivalent analysis can examine the arrangement of binding heads. The declared tether sampler omits some angular reaction chemistry, so that check remains separate. Failure in random-walk sampling also cannot rule out a preorganized linker. Compare the candidate architectures under matched assumptions and test the most informative ones physically.