Design What to Make and Why

Key questions to address within Design component of DMTA 

What are the components of the molecules that are truly contributing to potency and to the other properties and assays you have defined in your testing cascade Put differently, what parts of the molecules can be readily replaced or excised entirely  

What modifications to the core structure are tolerated, and what effects do they have on other parameters How exhaustively do you invest in core modifications, for example, heterocyclic replacements  

When should reasonably flexible side chains be used (to increase the conformational flexibility and chance for exploring a pocket), and when should more rigid groups be used to probe specific vectoring from the core  

Is there an alternative compound for synthesis that provides similar information (i.e., a compound that has an intrinsic advantage or tests the same hypothesis with an easier synthesis)  

---