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Details of Grant 

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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Summary on Grant Application Form
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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