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Updated: Jan 24, 2026

NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
Published on: June 4, 2021
Design and Synthesis of Pyrrolidine-based Fragments That Sample Three-dimensional Molecular Space
Philip Garner1, Philip B Cox2, Upendra Rathnayake1
1Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, United States.
Abstract:
Fragment-based drug discovery (FBDD) is a well-established technology for lead compound generation in drug discovery. As this technology has evolved, the design of fragments for screening has also evolved to engender not just an understanding of the role of modulating the physicochemical properties of fragments (Rule of Three, Ro3) but also the importance and implications of incorporating shape and, in particular, 3D characteristics into fragments. Herein, we describe the design and synthesis of pyrrolidine-based fragments with good fragment-like (Ro3) physicochemical properties that effectively sample three-dimensional molecular space.
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