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.
Retaining and Enhancing Trust in the Chemical Sciences: A Call for Collaborative Action
Anne Nijs, Richard M. Hartshorn, Gerd Blanke, Ray J. Boucher, Ian Bruno, Mercè Crosas, Sonja Herres-Pawlis, Guido F. Herrmann, Simon Hodson, Richard J. Kidd, Nicola Knight, Oliver Koepler, Leah R. McEwen.
DOI
10.1002/anie.1228930
Nitrogen in Supramolecular Chemistry: Understanding the Pervasive Role as Acceptor of Halogen, Chalcogen, Pnictogen and Tetrel Bonds
Harry. W. Nash, Elna Pidcock, Joanna S. Stevens, J. Grant Hill and Lee Brammer
DOI
10.1021/jacsau.6c00809
Teaching diffusion models physics: reinforcement learning for physically valid diffusion-based docking
J. Henry Broster, Bojana Popovic, Diana Kondinskaia, Charlotte M. Deane and Fergus Imrie.
DOI
10.1039/d6sc02655a
Nitrogen in Supramolecular Chemistry: Understanding the Pervasive Role as Acceptor of Halogen, Chalcogen, Pnictogen and Tetrel Bonds
Harry. W. Nash, Elna Pidcock, Joanna S. Stevens, J. Grant Hill and Lee Brammer
DOI
/10.1021/jacsau.6c00809
A quantitative computational framework for particle descriptors of pharmaceutical compounds
Alexandru A. Moldovan, Cheryl L. Doherty, Helen Blade, Shubham Sharma, Rajni Miglani Bhardwaj and Andrew G.P. Maloney.
DOI
10.1016/j.powtec.2026.123070
A Holistic View of Water Environments in Molecular Crystals
Henry A. Holleb, Fragkoulis Theodosiou, Pablo Martinez-Bulit and Aurora J. Cruz-Cabeza
DOI
/10.1021/acs.cgd.6c00834/5238223
Digital and AI-enabled models in pharmaceutical development and manufacturing: a regulatory-focused industry survey
Graham Cook, Ian Houson, Chantal Mustoe, Andrew G.P. Maloney, Walkiria Schlindwein and Daniel Markl.
DOI
10.1016/j.ijpharm.2026.127177
Can cavity prediction algorithms help in docking experiments?
Diana A. Kondinskaia and Bojana Popovic
DOI
/10.1002/jcc.70470
Hydration control in molecular salts through counterion selection
Henry A. Holleb, Natalie E. Pridmore, Amy V. Hall, Pablo Martinez-Bulit & Aurora J. Cruz-Cabeza.
DOI
/10.1038/s41467-026-74560-5
Interaction Analysis using the Cambridge Structural Database – rapid access to intermolecular hydrogen-bond frequencies and uses for coformer selection
Joanna S. Stevens, Andrew G. P. Maloney and Elna Pidcock
DOI
10.1107/S2052520626005135
Pharmaceutical Solid Form Selection: A Recent Review and Data Tapestry
Robert Docherty, Alexandru A. Moldovan, Andrew G. P. Maloney, Elna Pidcock, Garry O’Connor, Kevin R. Back and Ghazala Sadiq.
DOI
/10.1021/acs.cgd.5c01420
Accelerated Drug Development Using a Digital Formulator and a Self-Driving Tableting Data Factory
Faisal Abbas, Mohammad Salehian, Peter Hou, Jonathan Moores, Jonathan Goldie, Alexandros Tsioutsios, Theo Tait, Victor Portela, Quentin Boulay, Roland Thiolliere, Ashley Stark, Jean Jacques Schwartz, Jerome Guerin, Andrew G. P. Maloney, Alexandru A. Moldovan, Gavin K. Reynolds, Jérôme Mantanus, Catriona Clark, Paul Chapman, Alastair Florence & Daniel Markl.
DOI
/10.1038/s41467-026-71204-6