Efficient modelling and validation of cryptic protein binding sites for drug discovery
Lead Research Organisation:
University of Edinburgh
Department Name: Sch of Chemistry
Abstract
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Organisations
People |
ORCID iD |
| Julien Michel (Principal Investigator) |
Publications
Juárez-Jiménez J
(2020)
Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A.
in Chemical science
Juárez-Jiménez J
(2020)
Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes.
in Journal of chemical information and modeling
Kuzmanic A
(2020)
Investigating Cryptic Binding Sites by Molecular Dynamics Simulations.
in Accounts of chemical research
Scott J
(2022)
A fluorogenic probe for granzyme B enables in-biopsy evaluation and screening of response to anticancer immunotherapies
in Nature Communications
Woods CJ
(2024)
Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs.
in The Journal of chemical physics
| Description | The work funded through this award has enabled the development of scientific methods to characterise in high resolution the shape of protein conformations that may interact with drug-like molecules. This is very important for proteins that can adopt different shapes, some of which can be difficult to describe by other means. The information generated by these experiments is key to guide drug designers towards safer new medicines with fewer side-effects. Work arising from this research has been published in influential journals in Chemica. Research. |
| Exploitation Route | Others may modify further the methodology to investigate cryptic pockets in other proteins, which would be helpful to discover new molecules that could be turned into new drugs to treat unmet medical needs. |
| Sectors | Pharmaceuticals and Medical Biotechnology |