Grant DF - Search Results

1

Metabolic pathway predictions for metabolomics: a molecular structure matching approach.

Hamdalla MA, Rajasekaran S, Grant DF, Măndoiu II. Hamdalla MA, et al. Among authors: grant df. J Chem Inf Model. 2015 Mar 23;55(3):709-18. doi: 10.1021/ci500517v. Epub 2015 Feb 24. J Chem Inf Model. 2015. PMID: 25668446 Free PMC article.

2

Development of Ecom₅₀ and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry.

Hall LM, Hall LH, Kertesz TM, Hill DW, Sharp TR, Oblak EZ, Dong YW, Wishart DS, Chen MH, Grant DF. Hall LM, et al. Among authors: grant df. J Chem Inf Model. 2012 May 25;52(5):1222-37. doi: 10.1021/ci300092s. Epub 2012 Apr 27. J Chem Inf Model. 2012. PMID: 22489687 Free PMC article.

3

BioSM: metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space.

Hamdalla MA, Mandoiu II, Hill DW, Rajasekaran S, Grant DF. Hamdalla MA, et al. Among authors: grant df. J Chem Inf Model. 2013 Mar 25;53(3):601-12. doi: 10.1021/ci300512q. Epub 2013 Feb 27. J Chem Inf Model. 2013. PMID: 23330685 Free PMC article.

4

In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics.

Menikarachchi LC, Hill DW, Hamdalla MA, Mandoiu II, Grant DF. Menikarachchi LC, et al. Among authors: grant df. J Chem Inf Model. 2013 Sep 23;53(9):2483-92. doi: 10.1021/ci400368v. Epub 2013 Sep 12. J Chem Inf Model. 2013. PMID: 23991755 Free PMC article.

5

Chemical structure identification in metabolomics: computational modeling of experimental features.

Menikarachchi LC, Hamdalla MA, Hill DW, Grant DF. Menikarachchi LC, et al. Among authors: grant df. Comput Struct Biotechnol J. 2013 Mar 1;5:e201302005. doi: 10.5936/csbj.201302005. eCollection 2013. Comput Struct Biotechnol J. 2013. PMID: 24688698 Free PMC article. Review.

6

The use of graph matching algorithms to identify biochemical substructures in synthetic chemical compounds: Application to metabolomics.

Hamdalla M, Grant D, Mandoiu I, Hill D, Rajasekaran S, Ammar R. Hamdalla M, et al. IEEE Int Conf Comput Adv Bio Med Sci. 2012 Feb;2012:10.1109/ICCABS.2012.6182637. doi: 10.1109/ICCABS.2012.6182637. IEEE Int Conf Comput Adv Bio Med Sci. 2012. PMID: 26448899 Free PMC article.

7

Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds.

Hall LM, Hill DW, Bugden K, Cawley S, Hall LH, Chen MH, Grant DF. Hall LM, et al. Among authors: grant df. J Chem Inf Model. 2018 Mar 26;58(3):591-604. doi: 10.1021/acs.jcim.7b00496. Epub 2018 Mar 6. J Chem Inf Model. 2018. PMID: 29489351 Free PMC article.

8

Prediction of HPLC retention index using artificial neural networks and IGroup E-state indices.

Albaugh DR, Hall LM, Hill DW, Kertesz TM, Parham M, Hall LH, Grant DF. Albaugh DR, et al. Among authors: grant df. J Chem Inf Model. 2009 Apr;49(4):788-99. doi: 10.1021/ci9000162. J Chem Inf Model. 2009. PMID: 19309176

9

Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics.

Samaraweera MA, Hall LM, Hill DW, Grant DF. Samaraweera MA, et al. Among authors: grant df. Anal Chem. 2018 Nov 6;90(21):12752-12760. doi: 10.1021/acs.analchem.8b03118. Epub 2018 Oct 24. Anal Chem. 2018. PMID: 30350614 Free PMC article.

10

MolFind²: A Protocol for Acquiring and Integrating MS³ Data to Improve In Silico Chemical Structure Elucidation for Metabolomics.

Samaraweera MA, Hill DW, Grant DF. Samaraweera MA, et al. Among authors: grant df. Methods Mol Biol. 2020;2084:283-295. doi: 10.1007/978-1-0716-0030-6_18. Methods Mol Biol. 2020. PMID: 31729668

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