Details of Grant 

EPSRC Reference:	GR/R79401/01
Title:	Alignment of Multiple Flexible Molecules
Principal Investigator:	Gillet, Professor V
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Information Studies
Organisation:	University of Sheffield
Scheme:	Fast Stream
Starts:	01 May 2002	Ends:	30 April 2005	Value (£):	56,882
EPSRC Research Topic Classifications:	Chemical Structure
EPSRC Industrial Sector Classifications:	Chemicals Pharmaceuticals and Biotechnology No relevance to Underpinning Sectors
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Summary on Grant Application Form
The alignment of flexible molecules is a multiobjective optimisation problem where usually the aim is to identify alignments that are simultaneously based on low energy conformations which have a high degree of similarity. There objectives are usually in competition, with the best alignments often being acheived for highly strained conformations. We will adopt a multiobjective genetic algorithm (MOGA) framework for multi-molecule flexible alignments. The alignments will be assessed on the basis of the similarity of their molecular fields together with the conformational strain energy associated with the molecules. We will use well established methods for the representation and comparison of the molecular fields. The handling of conformational flexibilty, however, still presents considerable challenges and we will tackle conformational flexibility with similarity during the alignment process. The method will be applied to the multi-molecule alignment problem using an ensemble approach and to the identification of multiple binding modes. The MOGA approach has previously been applied by us to the design of combinational libraries where it has be shown to be very powerful. To our knowledge this was the first application of the technique in Chemoinformatics, and we strongly believe it to be of much wider application to the field of computer-aided molecular design including the flexible alignment problem.
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