Principal Beamline Scientist:
Frank von Delft
Tel: +44 (0) 1235 778997
E-mail: [email protected]
Senior Beamline Scientist:
Daren Fearon
Tel: +44 (0) 1235 778936
E-mail: [email protected]
Email: [email protected]
Tel: +44 (0) 1235 778926
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:
Compounds:
SMILES: click to download the York 3D plate map.
For follow-ups, please contact: Peter O’Brien
PUBLICATION to cite:
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, 26, 8969-8975. https://doi.org/10.1002/chem.202001123
ACKNOWLEDGEMENT text to use:
The York 3D library was designed and synthesised by T. D. Downes, S. P. Jones, H. F. Klein, M. C. Wheldon, M. Atobe, P. S. Bond, J. D. Firth, R. Appiani, R. E. Hubbard and P. O’Brien (University of York). We are grateful to support from Asahi Kasei Pharma Corporation, Astex Pharmaceuticals, AstraZenca, Eli Lilly, Pfizer and Vernalis.
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