In the context of this paper, de novo design refers to the creation of novel small molecules from scratch. Computational methods are used to design new molecules with the desired properties for inhibiting BACE1. This can involve generating chemical structures that fit the binding site of the protein and optimizing them for binding affinity and selectivity.
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2-([1,1'-biphenyl]-4-yl)-N-(4-methoxybenzyl)acetamide
Hexanoic acid, 4-oxo-6-[[(phenylmethoxy)carbonyl]amino]-
