Novel Reagent Space: Identifying Unorderable but Readily Synthesizable Building Blocks

Drug
discovery building blocks available commercially or within
an internal inventory cover a diverse range of chemical space and
yet describe only a tiny fraction of all chemically feasible reagents.
Vendors will eagerly provide tools to search the former; there is
no straightforward method of mining the latter. We describe a procedure
and use case in assembling chemical structures not available for purchase
but that could likely be synthesized in one robust chemical transformation
starting from readily available building blocks. Accessing this vast
virtual chemical space dramatically increases our curated collection
of reagents available for medicinal chemistry exploration and novel
hit generation, almost tripling the number of those with 10 or fewer
atoms.