Fig. 5: Generating large virtual libraries through application of diverse coupling reactions.
From: Exploring the combinatorial explosion of amine–acid reaction space via graph editing
a Workflow in generating two orthogonal virtual libraries. b Two-dimensional UMAP projection of the combined chemical space, using 1,024-bit Morgan fingerprints, colored by the library in which each molecule belongs in. c Docking energies of both libraries across three Mpro conformers. d Same workflow as 5a applied to finasteride (26), a schematic representation at the atoms at which transformations were permitted to occur, and distribution of docking scores. Filters were applied to include only products that preserved the local ring structure. e Same workflow as 5a applied to DEET (27).
