BioSM

Journal Articles:

M. Hamdalla and S. Rajasekaran and D. Grant and I.I. Mandoiu, Metabolic pathway predictions for metabolomics: a molecular structure matching approach, Journal of Chemical Information and Modeling 55, pp. 709-718, 2015, pdf preprint, publisher url, bibtex

L. Menikarachchi and D. Hill and M. Hamdalla and I.I. Mandoiu and D. Grant, In silico enzymatic synthesis of a 400,000 compound biochemical database for non-targeted metabolomics, Journal of Chemical Information and Modeling 53, pp. 2483-2492, 2013, publisher url, bibtex

M. Hamdalla and I.I. Mandoiu and D. Hill and S. Rajasekaran and D. Grant, BioSM: A metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space, Journal of Chemical Information and Modeling 53, pp. 601-612, 2013, publisher url, bibtex

Conference Articles:

M. Hamdalla and D. Grant and I.I. Mandoiu and D. Hill and S. Rajasekaran and R. Ammar, The Use of Graph Matching Algorithms to Identify Biochemical Substructures in Synthetic Chemical Compounds: Application to Metabolomics, Proc. 2nd IEEE International Conference on Computational Advances in Bio and Medical Sciences, pp. 1-6, 2012, pdf preprint, publisher url, ppt, bibtex