| EPSRC Reference: |
GR/S71477/01 |
| Title: |
A new paradign for virtual screening using pattern recognition, ab initio quantum mechanics and mathematical representation of molecular surfaces. |
| Principal Investigator: |
Ford, Professor MG |
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| Project Partners: |
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| Department: |
Sch of Biological Sciences |
| Organisation: |
University of Portsmouth |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2003 |
Ends: |
30 September 2004 |
Value (£): |
103,121
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| EPSRC Research Topic Classifications: |
| Fundamentals of Computing |
Software Engineering |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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This project will investigate the feasibility of developing a new technology, Virtual (In Silico) Screening, that will provide accurate predictions of the properties of molecules. These properties can then be used to enhance and optimise industrial screening processes, such as that used by the pharmaceutical industry to design of new, improved drugs to treat disease. Molecular surfaces will be defined for molecules (and conformations) of different shapes. Every surface will be characterised by a set of properties that determine the possible range of molecular interactions. The number of properties necessary to define these interactions will be determined and will form a set of co-ordinates that define a chemical hyperspace. This space will be investigated to obtain either local or generalised models to predict the biological potencies of compounds using the molecular electron density to define the characteristics of the objects within the chemical space. Pattern recognition, artificial intelligence and multivariate statistics will be used to determine robust relationships between the molecular properties and the biological responses to drugs. To achieve this, existing in silico technology will be transferred from disciplines such as mathematics, information technology, process engineering and manufacturing. This multidisciplinary, basic technology programme should result in improved research and development, not only for the pharmaceutical industry, but for a range of industries that develop products using hinh throughput screening technology
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.port.ac.uk |