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.
Chemical data evaluation: general considerations and approaches for IUPAC projects and the chemistry community (IUPAC Technical Report)
David G. Shaw, Ian Bruno, Stuart Chalk, Glenn Hefter, David Brynn Hibbert, Robin A. Hutchinson, M. Clara F. Magalhães, Joseph Magee, Leah R. McEwen, John Rumble, Gregory T. Russell, Earle Waghorne, Thomas Walczyk, Timothy J. Wallington
DOI
10.1515/pac-2022-0802
PSDI Case Study 8: The Role of Structure in Physical Sciences Data Management
Ian Bruno, Suzanna Ward
DOI
10.5281/zenodo.7692803
DigiMOF: A Database of Metal–Organic Framework Synthesis Information Generated via Text Mining
Lawson T. Glasby, Kristian Gubsch, Rosalee Bence, Rama Oktavian, Kesler Isoko, Seyed Mohamad Moosavi, Joan L. Cordiner, Jason C. Cole, Peyman Z. Moghadam
DOI
10.1021/acs.chemmater.3c00788
WorldFAIR Project (D3.1) Digital recommendations for Chemistry FAIR data policy and practice
Leah McEwen, Ian Bruno
DOI
10.5281/zenodo.7887283
Community recommendations for geochemical data, services and analytical capabilities in the 21st century
Marthe Klöcking, Lesley Wyborn, Kerstin A. Lehnert, Bryant Ware, Alexander M. Prent, Lucia Profeta, Fabian Kohlmann, Wayne Noble, Ian Bruno, Sarah Lambart, Halimulati Ananuer, Nicholas D. Barber, Harry Becker, Maurice Brodbeck, Hang Deng, Kai Deng, Kirsten Elger, Gabriel de Souza Franco, Yajie Gao, Khalid Mohammed Ghasera, Dominik C. Hezel, Jingyi Huang, Buchanan Kerswell, Hilde Koch, Anthony W. Lanati, Geertje ter Maat, Nadia Martínez-Villegas, Lucien Nana Yobo, Ahmad Redaa, Wiebke Schäfer, Megan R. Swing, Richard J.M. Taylor, Marie Katrine Traun, Jo Whelan, Tengfei Zhou
DOI
10.1016/j.gca.2023.04.024
Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset
Xiangwei Zhu, Valery R. Polyakov, Krishna Bajjuri, Huiyong Hu, Andreas Maderna, Clare A. Tovee, Suzanna C. Ward
DOI
10.1021/acs.jcim.3c00308
Deep generative models for 3D molecular structure
Benoit Baillif, Jason Cole, Patrick McCabe, Andreas Bender
DOI
10.1016/j.sbi.2023.102566
High-throughput Computational Workflow for Ligand Discovery in Catalysis with the CSD
DOI
10.1039/D3CY00083D
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