The Discovery Science team delivers science, software, consultancy services and training for the existing and prospective discovery science user base.
The team maintains key scientific relationships within the Pharmaceutical Discovery and Biotech sectors and, in so doing, informs the production and execution of the discovery science development roadmap.
The team is also responsible for maximising the value of the Cambridge Structural Database (CSD) through delivery of cutting-edge research and the generation of novel insights in the field of knowledge-based discovery science.
Explore CSD-Discovery software and how it can advance your discovery research.
CCDC sponsored PhD students contribute to our research in discovery, including projects on fragment screening and growing, and improving ligand-protein affinity prediction and scoring functions with proteochemometric modelling and deep neural networks.
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
Augmenting structure-based design with experimental protein-ligand interaction data: molecular recognition, interactive visualization and rescoring
Andreas Tosstorff, Bernd Kuhn, Jason C. Cole, Robin Taylor
Validation of a field-based ligand screener using a novel benchmarking data set for assessing 3D-based virtual screening methods.
Ilenia Giangreco, Abhik Mukhopadhyay and Jason C. Cole
Identification of Non-Competitive Protein-Ligand Interactions for Structural Optimization
Andreas Tosstorff, Jason Cole, Robin Taylor, Seth F. Harris, Bernd Kuhn
Core Level Spectroscopies Locate Hydrogen in the Proton Transfer Pathway – Identifying Quasi-Symmetrical H-Bonds in the Solid State
Joanna S. Stevens, Sarah Coultas, Cherno Jaye, Dan Fischer, Sven L. M. Schroeder
Mercury 4.0: From visualisation to analysis, design and prediction
Clare F. Macrae, Ioana Sovago, Simon J. Cottrell, Peter T. A. Galek, Patrick McCabe, Elna Pidcock,
Michael Platings, Greg P. Shields, Joanna S. Stevens, Matthew Towler, Peter A. Wood