Combining large and small molecules models

[PavelBal]

In a single MoBi project, PK-Sim modules created with the small molecules (SM) and large molecules (LM) structures can co-exist.

• [ ] First of all, it would be cool if the information about the structure could be displayed somewhere.

Now what happens when the user combines the two models?

• [ ] Select SM module first, LM module second - seems not to be a problem, the new simulation correctly describes both molecules.
• [ ] Select LM module first, SM module second -> Simulation cannot be created, because a set of molecule parameters is missing in the neighborhoods between plasma and interstitial:

also molecule property Kd (FcRn) in endosomal space of container in containers is missing.

Could we check the order and if a SM modules is selected after a LM module, show a warning (but allow to continue)?

[Yuri05]

I don't think that combining SM and LM modules makes sense at all.

• LM module is more or less a superset of SM module - theoretically, merging LM over SM would result just in the original LM-Module?
• Merging SM over LM would remove some containers in the spatial structure, but keep some protein-specific transports etc. (which would have no effect then because not created in the simulation) and probably some other side effects.

Or are you talking about something like "export an organ from SM-Spatial structure and try to import it into LM-spatial structure"?

[PavelBal]

I don't think that combining SM and LM modules makes sense at all.

Well, not necessarily. I can add a LM module to a project based on SM and it seems to work, it only does not work if LM is selected first. So in theory I could combine LM and SM models in MoBi, if I pay attention to the order of module selection.