A new method of in-silico drug discovery using essential dynamics
Lead Research Organisation:
Aston University
Department Name: Sch of Life and Health Sciences
Abstract
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People |
ORCID iD |
| David Poyner (Principal Investigator) |
| Description | The award was to assess the market for a new method of assessing the activity of drugs using computer modelling as opposed to "wet" experiments. This is quicker and cheaper if successful, but it needs to be carefully validated to ensure it is not misleading. A firm of consultants were commissioned to consider whether our methodology would be of interest to outside bodies, especially commercial organisations involved in drug discovery. There was a degree of interest; the report established future directions in which we have to take our research but also identified potential partners who will work with us. This has allowed us to obtain further funding to develop our methodology. |
| Exploitation Route | Our method should improve the ability of both academic and industrial laboratories to predict the activity of potential drugs |
| Sectors | Agriculture, Food and Drink,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Description | We are collaborating with a non-academic partner to evaluate our methods; this is being supported by additional RCUK funding, (BB/R016755/1). |
| First Year Of Impact | 2018 |
| Sector | Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| Description | Transition state analysis to guide drug discovery. |
| Amount | £177,497 (GBP) |
| Funding ID | BB/T004088/1 |
| Organisation | Biotechnology and Biological Sciences Research Council (BBSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2020 |
| End | 06/2021 |
| Title | Transition state analysis |
| Description | We have developed an in-silico method to predict the pathway of GPCR activation; this resulted in a Pathfinder award to DRP |
| Type Of Material | Biological samples |
| Year Produced | 2018 |
| Provided To Others? | No |
| Impact | We are currently working with MD Catapault to evaluate the utility of this method for drug discovery |
| Description | Discovery Catapault |
| Organisation | Medicines Discovery Catapult |
| Country | United Kingdom |
| Sector | Private |
| PI Contribution | We will assess in-silico the activity of compounds where Discovery have details of activity |
| Collaborator Contribution | Discovery hold experimental details of pharmacologically active compounds which we can assess using our software |
| Impact | None so far |
| Start Year | 2018 |
| Description | Article for community magazines and websites |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Public/other audiences |
| Results and Impact | An article describing the relationship between my BBSRC-funded work and Covid was published in two local community newsletters and also put on a number of websites. The newsletters have a combined circulation of around 200 households in villages in south-east Shropshire. |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://www.achurchnearyou.com/church/10533/page/68239/view/ |
| Description | Magazine article |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Public/other audiences |
| Results and Impact | I have written an article for a community newsletter about my research work. |
| Year(s) Of Engagement Activity | 2019 |
| Description | Molecule of the Month |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Public/other audiences |
| Results and Impact | Molecule of the month is a monthly, 1 page article that appears in a community magazine, "The Wheatland News", distributed to communities in south-east Shropshire. During the last year it has been mainly made available on-line. The article typically describes the function of a protein or drug molecule that is topical, either in the general news or the scientific literature. |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://media.acny.uk/media/venues/page/attachment/2021/11/Weatland_News_December_January_2021.pdf |