Essentiality and damage in metabolic networks
Bioinformatics
Computers in Biology and Medicine
Accelerating the computation of elementary modes using pattern trees
WABI'06 Proceedings of the 6th international conference on Algorithms in Bioinformatics
Reaction motifs in metabolic networks
WABI'05 Proceedings of the 5th International conference on Algorithms in Bioinformatics
Enzymatic target identification with dynamic states
Proceedings of the First ACM International Conference on Bioinformatics and Computational Biology
An integrated computational environment for elementary modes analysis of biochemical networks
International Journal of Data Mining and Bioinformatics
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The goal of drug discovery is to find molecules that manipulate enzymes in order to increase or decrease the production of desired compounds while incurring minimum side-effects. An important part of this problem is the identification of the target enzymes, i.e., the enzymes that will be inhibited by the drug molecules. We present novel and scalable algorithms for finding a set of enzymes, whose inhibition stops the production of a given set of target compounds, while eliminating minimal number of non-target compounds. Experimental results are presented for the E. coli metabolic network to demonstrate the accuracy and efficiency of our iterative method.