Virtual combinatorial library building approaches

Supramolecular chemistry thus has a direct relationship with the highly active area of combinatorial chemistry, however in a very specific fashion. Indeed, reversibility being a basic and crucial feature of supramolecular systems, the dynamic generation of supramolecular diversity from the reversible combination of noncovalently linked building blocks falls within the realm of the emerging area of dynamic combinatorial chemistry (DCC) which involves dynamic combinatorial libraries, of either virtual (VCL) or real nature depending on the system and the conditions [45,46], The concepts and perspectives of the DCCA CL approach have been outlined, inter alia with respect to supramolecular polymers [45],... 

Although most applications were of the cherry-picking type design, the combinatorial design of new chemical libraries should also be feasible. In this case, the scores obtained with the various models can be used to sort the virtual library, followed by building block frequency analysis cf. Focus2D) to determine which reagents should be used in chemical synthesis. Alternatively, combinatorial optimization approaches, such as those in described in ref. 4, can be applied where the model-predicted scores are used as the objective function for optimization. 

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