CCDC Publications
As an active, independent research centre, we publish regularly in the scientific literature.
Here we present papers published in the scientific literature by the CCDC team and with our collaborators across industry and academia.
Assessing conformations of small molecules with crystallographic databases
Patrick McCabe, Jason C. Cole
DOI
10.1107/S1600576723000948
Discerning subtle high-pressure phase transitions in glyphosate
C. J. G. Wilson, P. A. Wood, S. Parsons
DOI
10.1039/D2CE01616H
CSD Communications of the Cambridge Structural Database
Gregory M. Ferrence, Clare A. Tovee, Stephen J.W. Holgate, Natalie T. Johnson, Matthew P. Lightfoot, Kamila L. Nowakowska-Orzechowska, Suzanna C. Ward
DOI
10.1107/S2052252522010545
Exploring the CSD Drug Subset: An Analysis of Lattice Energies and Constituent Intermolecular Interactions for the Crystal Structures of Pharmaceuticals
Cai Y. Ma, Alexandru A. Moldovan, Andrew G.P. Maloney , Kevin J. Roberts
DOI
10.1016/j.xphs.2022.11.027
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios
Andreas Tosstorff, Markus G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Kramer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr,Bernd Kuhn
DOI
10.1007/s10822-022-00478-x
Identifying a Hidden Conglomerate Chiral Pool in the CSD
Mark P. Walsh, James A. Barclay, Callum S. Begg, Jinyi Xuan, Natalie T. Johnson, Jason C. Cole, Matthew O. Kitching
DOI
10.1021/jacsau.2c00394
The Intermolecular Interactions of Organic Fluorine Seen in Perspective
Jason C. Cole, Robin Taylor
DOI
10.1021/acs.cgd.1c01315
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins
Mihaela D. Smilova, Peter R. Curran, Chris J. Radoux, Frank von Delft, Jason C. Cole, Anthony R. Bradley, Brian D. Marsden
DOI
10.1021/acs.jcim.1c00823
IUPAC Specification for the FAIR Management of Spectroscopic Data in Chemistry (IUPAC FAIRSpec) - Guiding Principles
Robert M. Hanson, Damien Jeannerat, Mark Archibald, Ian Bruno, Stuart Chalk, Antony N. Davies, Jeffrey Lang, Henry S. Rzepa, and Robert J. Lancashire
DOI
10.1515/pac-2021-2009
The Behaviour of Occupied and Void Space in Molecular Crystal Structures at High Pressure
Cameron J. G. Wilson, Tomas Cervenka, Peter A. Wood, Simon Parsons
DOI
10.1021/acs.cgd.1c01427
Aromatic Interactions in the Cambridge Structural Database: Comparison of interaction geometries and investigation of molecular descriptors as an indicator of strong interactions
Elna Pidcock, Ghazala Sadiq, Joanna Stevens, Rob Willacy
DOI
10.1021/acs.cgd.1c01293
Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices
Sonja Herres-Pawlis, Felix Bach, Ian J. Bruno, Stuart J. Chalk, Nicole Jung, Johannes C. Liermann, Leah R. McEwen, Steffen Neumann, Christoph Steinbeck, Matthias Razum
DOI
10.1002/anie.202203038