Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces
François Sindt,
Anthony Seyller,
Merveille Eguida
et al.
Abstract:Ultralarge chemical spaces describing several billion compounds are revolutionizing hit identification in early drug discovery. Because of their size, such chemical spaces cannot be fully enumerated and require ad-hoc computational tools to navigate them and pick potentially interesting hits. We here propose a structure-based approach to ultralarge chemical space screening in which commercial chemical reagents are first docked to the target of interest and then directly connected according to organic chemistry… Show more
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