Fragment-based screening is now well-established as a powerful approach to early drug ("lead") discovery.
The York 3D library was designed to be highly 3D in character. Compounds were selected on the basis that they occupied under-represented areas of 3D chemical space (as determined by principal moments of inertia (PMI) analysis). The work was carried out by Peter O'Brien's and Rod Hubbard's group (University of York) in a collaborative project with pharmaceutical companies (Vernalis, Asahi Kasei Pharma Corporation, Pfizer, AstraZeneca, Eli Lilly and Astex Pharmaceuticals). Fragments in this library have the following features:
SMILES: click to download the York 3D plate map.
Part of the library is described in the following paper:
T. D. Downes et al., Design and Synthesis of 56 Shape-Diverse 3D Fragments, Chem. Eur. J. 2020, in press. DOI
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