Cherry score

Alternatively, a product-based scheme can be envisaged, in which reagents are selected at all positions simultaneously, so that the score of the generated products is maximized. This type of approach has been championed by Gillet etal. [51] and by Lewis et al. [52], Finally, one may pick the most diverse set of products and then deconvolute to find the sets of reagents required to make that set. This kind of approach is sometimes called cherry-picking. 

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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