A library contains several large clusters of close analogues and several smaller, structurally distinct clusters. With a limited assay budget, which strategy best uses clustering to improve diversity?

Question

Answer

Prioritize compounds from the cluster containing the known active, because sampling representatives from structurally distant clusters reduces the relevance of the screen.

Answer

Allocate samples in proportion to cluster size, because preserving the libraryâ€™s original density maximizes structural coverage.

Answer

Select one or a few representatives from each cluster rather than spending most of the budget on the largest analogue series.

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A library contains several large clusters of close analogues and several smaller...

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