Pocket-Conditioned Generation and Down-Selection of Non-Oxime Reactivators
Acetylcholinesterase reactivation is a structure-constrained design problem in which chemical plausibility, access to central nervous system, pocket compatibility, and reactivation geometry must be considered together. We report a computational workflow for generating and down-selecting candidate non-oxime reactivators in the paraoxon-inhibited human acetylcholinesterase pocket. For generating…
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