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We envisaged being able to attain phenol 5 as our point of late-stage diversification. Various purchasable R-groups amenable to attachment by SN2 substitution (chlorides, bromides, iodides) or by way of a Mitsunobu reaction (alcohols) were scrutinized by modeling for optimal S4 pocket occupancy (Glide-SP) and by free energy perturbation methods (FEP+) to calculate relative binding energies for compound ranking.
