Discovery Science
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.
CSD-Discovery Applications
Explore CSD-Discovery software and how it can advance your drug discovery research.
PhD Projects
CCDC sponsored PhD students contribute to our research in drug discovery, including projects on fragment screening and growing, and improving ligand-protein affinity prediction and scoring functions with proteochemometric modelling and deep neural networks.
Consultancy
Let our team help you in your discovery research. From ad-hoc surge resource, to long-term partnerships, use our years of experience to support your work with consultancy.
Selected Publications
Recent computational advances in the identification of cryptic binding sites for drug discovery
Dorota Gašparíková, Rupesh Chikhale, Jason Cole and Ehmke Pohl.
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*
Progress in the understanding of traditional and nontraditional molecular interactions
Robin Taylor, Jason C. Cole
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
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
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
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
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