A Supramolecular Gel Phase Crystallisation Strategy
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
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Organisations
Publications
Taylor CR
(2020)
Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration.
in Journal of the American Chemical Society
| 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 | The development of better methods for predicting crystal structures of flexible, drug-like molecules, has led to work with the pharmaceutical sector on using the methods for solid form screening. |
| First Year Of Impact | 2022 |
| Sector | Education,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 | 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. |