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(A) Virtual screening workflow, with the number of compounds at each step indicated. (B) Generic substructure filter used for pre-screening. A symbolizes any non-hydrogen atom, (a) means that the atom is in an aromatic bond, and (X4) implies an sp3 hybridization state. X is either H or C(X4), allowing for (but not requiring) an arbitrary sidechain. The linker length is defined as 4 ≤ n ≤ 10 (this allows for linear or ring-containing linkers as well).
