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Shawn Martin - Department of Computer Science


Molecular Design using Chemical Fragments


Archway 2 - 1:00 pm, Friday 02 March


I will describe a mathematical framework developed for the design of molecular structures with desired properties. This method uses fragments of molecular graphs to predict chemical properties. Linear Diophantine equations with inequality constraints are then used to re-organise the fragments into novel molecular structures. The method has been previously applied to problems in drug and materials design, including LFA-1/ICAM-1 inhibitory peptides, linear homopolymers, and hydrofluoroether foam blowing agents. I will provide a complete description of the method, including a new approach to overcome previous limitations due to combinatorial complexity. The new approach uses the Fincke-Pohst algorithm for lattice enumeration, implemented using the PARI/GP computer algebra library.

Last modified: Thursday, 01-Mar-2012 07:57:06 NZDT

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