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A novel method for rapid comparison of molecular shapes
Reference
9912393
Principal Investigator / Supervisor
Dr David Barlow
Co-Investigators /
Co-Supervisors
Institution
King's College London
Department
Pharmacy
Funding type
Research
Value (£)
80,618
Status
Completed
Type
Research Grant
Start date
01/05/2000
End date
01/05/2002
Duration
24 months
Abstract
A novel computer program for the rapid comparison of molecular shapes will be developed, catering for the quantification of both topographical complementarity and similarity. The best match between two molecular surfaces will be sought using a dynamic programming method to align 1-dimensional strings summarising local surface curvature information derived from sections taken through the molecules solvent accessible surfaces. The relatively short times required for these calculations will mean that rigid body shape comparisons can be made very rapidly, and this will allow for the docking and matching of flexible molecules, by permitting a thorough sampling of the conformational space of the molecules being compared.
Summary
unavailable
Committee
Closed Committee - Biomolecular Sciences (BMS)
Research Topics
X – not assigned to a current Research Topic
Research Priority
X – Research Priority information not available
Research Initiative
ROPA 1999 (ROPA1999) [1999]
Funding Scheme
X – not Funded via a specific Funding Scheme
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