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Metabolic Pathway Predictions for Metabolomics: A Molecular Structure Matching Approach.

, , , and . Journal of Chemical Information and Modeling, 55 (3): 709-718 (2015)

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Development of Ecom50 and Retention Index Models for Nontargeted Metabolomics: Identification of 1, 3-Dicyclohexylurea in Human Serum by HPLC/Mass Spectrometry., , , , , , , , , and . J. Chem. Inf. Model., 52 (5): 1222-1237 (2012)The use of graph matching algorithms to identify biochemical substructures in synthetic chemical compounds: Application to metabolomics., , , , , and . ICCABS, page 1-6. IEEE Computer Society, (2012)Prediction of HPLC Retention Index Using Artificial Neural Networks and IGroup E-State Indices., , , , , , and . J. Chem. Inf. Model., 49 (4): 788-799 (2009)Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds., , , , , , and . J. Chem. Inf. Model., 58 (3): 591-604 (2018)A semiparametric modeling framework for potential biomarker discovery and the development of metabonomic profiles., , , and . BMC Bioinform., (2008)BioSM: Metabolomics Tool for Identifying Endogenous Mammalian Biochemical Structures in Chemical Structure Space., , , , and . J. Chem. Inf. Model., 53 (3): 601-612 (2013)In Silico Enzymatic Synthesis of a 400 000 Compound Biochemical Database for Nontargeted Metabolomics., , , , and . Journal of Chemical Information and Modeling, 53 (9): 2483-2492 (2013)Metabolic Pathway Predictions for Metabolomics: A Molecular Structure Matching Approach., , , and . Journal of Chemical Information and Modeling, 55 (3): 709-718 (2015)