The Scope Concept: Defined Chemical Space for Identifying Ligand-Efficient, Tractable Hits Applied to Drug Discovery Targets Trypanosomal CLK1, 14–3–3/Estrogen Receptor-α, and SARS-CoV-2 Mpro
Johanna M. Jansen, Wilian Cortopassi, Daniel Fuller, Peter F. Ertl et autres
Abstract Scope is a hit-finding concept that explores a chemical space in between fragments and fully elaborated molecules from traditional low molecular weight (LMW) libraries. It emphasizes high medicinal chemistry tractability through a focus on compound quality, ligand efficiency, and selected physical-chemical …
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Journal of Chemical Information and Modeling