| EPSRC Reference: |
GR/L65895/01 |
| Title: |
A FAST AND RELIABLE MOLECULAR SIMILARITY INDEX BASED ON THE CHARGE DENSITY |
| Principal Investigator: |
Popelier, Professor P |
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| Department: |
Chemistry |
| Organisation: |
UMIST |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 1997 |
Ends: |
30 September 2000 |
Value (£): |
51,757
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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A novel molecular similarity index will be developed based on ab initio charge densities. In order to make this index more applicable and reliable than existing ones theory of Atoms in Molecules is used. This theory offers a rigorous physical basis to describe chemical features of a molecules electronic structure in an accurate and compact way. The proposed similarity index will be critically examined using cluster analysis. After initial calibration with liturature data on simple molecules, the index will be applied on a set of ecologically important polychlorinated-p-dioxins and on five membered heterocyclic bioisosteres for the tetrazole fragment in the drug Losartan.
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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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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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