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.
A survey of crystallographic quality metrics from CIFs in the Cambridge Structural Database
Clare A. Tovee, Seth B. Wiggin, Natalie T. Johnson, Philip I. Andrews and Matthew P. Lightfoot.
DOI
10.1107/S2052252525007134
FAIRSpec-Ready Spectroscopic Data Collections – Advice for Researchers, Authors, and Data Managers (IUPAC Technical Report)
Mark Archibald, Ian Bruno, Stuart Chalk, Antony N. Davies, Robert M. Hanson, Stefan Kuhn, Robert J. Lancashire and Henry S. Rzepa
DOI
10.1515/pac-2025-0409
Exploring Data Curation and Management in Physical Sciences: A Report from the PSDI Roadshow in Cambridge and Southampton
Agnes Jasinska, Ian Bruno, Cian Dingle, Cerys Willoughby & Nicola Knight
DOI
10.5281/zenodo.17078903
Data-Driven Generation of Conformational Ensembles and Ternary Complexes for PROTAC and Other Chimera Systems
Fabio Montisci, Laura Friggeri, Kepa K. Burusco-Goni, Patrick McCabe, Bojana Popovic & Jason C. Cole*
DOI
https://doi.org/10.1021/acs.jcim.5c00880
Recent Computational Advances in the Identification of Cryptic Binding Sites for Drug Discovery
Dorota Gašparíková , Rupesh Chikhale , Jason Cole , Ehmke Pohl
DOI
https://doi.org/10.1093/bioadv/vbaf156
Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics
Robert C. Glen, Jason C. Cole & James J. P. Stewart
DOI
https://doi.org/10.1007/s00894-025-06423-7
Progress in the understanding of traditional and nontraditional molecular interactions
Robin Taylor, Jason C. Cole
DOI
https://doi.org/10.1016/B978-0-443-29808-0.00013-3
Collaborative development and sustainability of digital chemical data standards
Leah McEwen* (Chair), Ian Bruno, Ilia Dorokhov, Richard Hartshorn, Simon Hodson, Carsten Kettner, Sarah Kilz, Oliver Koepler, Steffen Neuman, Wendy Patterson, John Rumble, Dana Vanderwall
DOI
https://doi.org/10.1515/ci-2025-0317
SA-Score: Measuring Data Sharing Effort through the Lens of Open Science and the FAIR Principles
Stall, S., Bandrowski, A., Nurnberger, A., Agarwal, D., Anderson, J., Ayliffe, J., Bishop, B. W., Bruno, I., Buck, J., Carpenter, T., Caudill, C., Chandler, Z., Damerow, J., Downs, R., Duerr, R., Elbert, D., Faniel, I. M., Ferguson, A., Grethe, J., Wyborn, L.
DOI
https://doi.org/10.5281/zenodo.15579123
Advances in structural science: Education, outreach, and research applications
Charles Bou-Nader, Jamaine Davis, Louise N. Dawe, David S. Goodsell, James Kaduk, Bart Kahr; Helen Maynard-Casely, Brandon Q. Mercado, Beata E. Mierzwa, Olayinka Olatunji-Ojo, Allen Oliver, Christine Zardecki, Shao-Liang Zheng
DOI
10.1063/4.0000304
Natural modulators of abscisic acid Signaling: Insights into polyphenol-based antagonists and their role in ABA receptor regulation
Javier Merino, María Rivera-Moreno, Mar Bono, Diego Núñez-Villanueva, Ana González-Vega, Cristian Mayordomo, Lourdes Infantes, Rupesh Chikhale, Pedro L. Rodríguez, and Armando Albert
DOI
10.1016/j.plaphy.2025.110155
Combining experiment and prediction to explore surface chemistry and dissolution
Andrew G. P. Maloney
DOI
10.1107/S2052252525001782