A Supramolecular Gel Phase Crystallisation Strategy
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
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Publications
Taylor CR
(2020)
Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration.
in Journal of the American Chemical Society
Ward M
(2023)
Pushing Technique Boundaries to Probe Conformational Polymorphism
in Crystal Growth & Design
| Description | The project has used crystal structure prediction to guide the experimental discovery of new polymorphs of pharmaceutical molecules. In one case that has now been published, predictive calculations pointed to the use of high pressure to crystallise a new form of a molecule, iproniazid, and this was successful. This is evidence that the methods can be used to tailor experiments to be more effective at polymorph screening. |
| Exploitation Route | The pharmaceutical industry could use the crystal structure prediction methods to evaluate the possibility of polymorphism of drug molecules, and use the new crystallisation methods developed in the project to create, and this characterise, low energy predicted structures. |
| Sectors | Pharmaceuticals and Medical Biotechnology |
| Description | Crystal structure prediction methods that were partly developed in this project have been applied in industrial collaborations. |
| First Year Of Impact | 2021 |
| Sector | Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| Title | Global Lattice Energy Explorer |
| Description | A new software for predicting the crystal structures of organic molecules. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2016 |
| Provided To Others? | No |
| Impact | The software is being used in several ongoing projects, including collaborations with experimental groups interested in polymorphism or the discovery of new materials. |
| Title | flexible molecule crystal structure prediction |
| Description | New methodologies for efficiently handling the conformational flexibility of molecules within crystal structure modelling and crystal structure prediction studies. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2018 |
| Provided To Others? | No |
| Impact | These methods are allowing crystal structure prediction studies to be performed on larger molecules than previously possible. this is particularly relevant in the area of pharmaceutical materials, where molecules are typically very flexible. |
| Title | CCDC 2041560: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26jdsy&sid=DataCite |
| Description | Pharmaceutical polymorph screening |
| Organisation | Durham University |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | A collaboration between our theoretical chemistry group and the group of Prof. J. Steed, University of Durham. Our research team has been developing and applying computational methods to predict the likely crystal structures of organic molecules. In this project, we are focussing specifically on crystal structures of pharmaceutical and pharmaceutical-like molecules. |
| Collaborator Contribution | Our partners have been developing new methods for discovering polymorphs of organic molecules, by crystallising within a gel matrix. These methods have been used to search for computationally predicted crystal structures. |
| Impact | This is multi-disciplinary. |
| Start Year | 2018 |
| Title | continued development of Global Lattice Energy Explorer code |
| Description | Software for predicting the crystal structures of organic molecules. |
| Type Of Technology | Software |
| Year Produced | 2018 |
| Impact | The software is not yet widely used. Outside of our research group, the software is used in two other academic labs and one company. |