Markush exemplification

Fig. 2.4. Product enumerations of a combinatorial library. For reaction-based enumeration, individual groups of —N(R1)(R2) and —(C0)-R3 are replaced by corresponding molecular fragments from reactants A and B. For template-based enumeration, the R-groups R1, R2, and R3 are replaced by independent lists of molecular fragments. Note that some combinations of R1 and R2 may not exist in component A for reaction-based enumerations. The template-based product structure with R-groups is also called Markush structure and its enumeration is called Markush enumeration or Markush exemplification.

Using the same set of software capabilities, PGVL Hub also supports other design scenarios such as Singleton Design that is commonly practiced by medicinal chemists, Markush Exemplification where the reaction scheme becomes a Markush core structure, and reactant sets become R-group sets, and Lead Centric Mining (29). 

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