Propagating annotations of molecular networks using in silico fragmentation.
PLoS Comput Biol. 2018.
PMID: 29668671
Free PMC article.
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Propagating annotations of molecular networks using in silico fragmentation.
PLoS Comput Biol. 2018 Apr 18;14(4):e1006089. doi: 10.1371/journal.pcbi.1006089. eCollection 2018 Apr.
PLoS Comput Biol. 2018.
PMID: 29668671
Free PMC article.
Here we show how molecular networking can be used to improve the accuracy of in silico predictions through propagation of structural annotations, even when there is no match to a MS/MS spectrum in spectral libraries. This is accomplished through …
Here we show how molecular networking can be used to improve the accuracy of in silico predictions through propagati …
Targeted Isolation of Neuroprotective Dicoumaroyl Neolignans and Lignans from Sageretia theezans Using in Silico Molecular Network Annotation Propagation-Based Dereplication.
J Nat Prod. 2018 Aug 24;81(8):1819-1828. doi: 10.1021/acs.jnatprod.8b00292. Epub 2018 Aug 14.
J Nat Prod. 2018.
PMID: 30106290
In the present study, a targeted isolation of natural products using a new in silico-based annotation tool named Network Annotation Propagation (NAP) is described. NAP improves accuracy of in silico fragmentation analyses by rerank …
In the present study, a targeted isolation of natural products using a new in silico-based annotation tool named Network …
Molecular networking-assisted isolation of chlorophenolic glycosides from the rhizomes of Curculigo orchioides and their inhibitory effect on alpha-glucosidase.
Phytochemistry. 2023 Oct;214:113820. doi: 10.1016/j.phytochem.2023.113820. Epub 2023 Aug 9.
Phytochemistry. 2023.
PMID: 37562563
Molecular networking analysis and in silico tools, such as Network Annotation Propagation (NAP) and MolNetEnhancer, were applied to explore bioactive constituents present in the ethyl acetate-soluble fraction of the rhizomes of Curculigo …
Molecular networking analysis and in silico tools, such as Network Annotation Propagation (NAP) an …
Improving annotation propagation on molecular networks through random walks: introducing ChemWalker.
Bioinformatics. 2023 Mar 1;39(3):btad078. doi: 10.1093/bioinformatics/btad078.
Bioinformatics. 2023.
PMID: 36864626
Free PMC article.
Molecular networks are being increasingly adopted by the mass spectrometry community as a tool to annotate large-scale experiments. We have previously shown that the process of propagating annotations from spectral library matches on molecula …
Molecular networks are being increasingly adopted by the mass spectrometry community as a tool to annotate large-scale …
Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking.
Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26.
Anal Chem. 2021.
PMID: 34436864
Free PMC article.
Molecular networking based on library matching resulted in the annotation of up to 62 urinary compounds. Using a combination of unsupervised substructure discovery (MS2LDA), the in silico tool network annotation propagation (NAP), …
Molecular networking based on library matching resulted in the annotation of up to 62 urinary compounds. Using a combin …
A Relook into the Flavonoid Chemical Space of Moringa oleifera Lam. Leaves through a Combination of LC-MS and Molecular Networking.
J Anal Methods Chem. 2023 Sep 25;2023:1327886. doi: 10.1155/2023/1327886. eCollection 2023.
J Anal Methods Chem. 2023.
PMID: 37790601
Free PMC article.
This study was aimed at studying the chemical space of M. oleifera leaf extracts through molecular networking (MN), a tool that identifies metabolites by classifying them based on their MS-based fragmentation pattern similarities and signals. ...In silico …
This study was aimed at studying the chemical space of M. oleifera leaf extracts through molecular networking (MN), a tool tha …
MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools.
Metabolites. 2019 Jul 16;9(7):144. doi: 10.3390/metabo9070144.
Metabolites. 2019.
PMID: 31315242
Free PMC article.
Moreover, in silico annotation tools obtain and rank candidate molecules for fragmentation spectra. ...Here, we introduce MolNetEnhancer, a workflow that combines the outputs from molecular networking, MS2LDA, in silico annotation …
Moreover, in silico annotation tools obtain and rank candidate molecules for fragmentation spectra. ...Here, we introdu …
Molecular Networking-Guided Isolation of Cycloartane-type Triterpenoids from Curculigo orchioides and Their Inhibitory Effect on Nitric Oxide Production.
ACS Omega. 2022 Jul 18;7(30):26853-26862. doi: 10.1021/acsomega.2c03243. eCollection 2022 Aug 2.
ACS Omega. 2022.
PMID: 35936480
Free PMC article.
The MolNetEnhancer workflow was applied to molecular networking analysis of the CH(2)Cl(2)-soluble fraction of the rhizomes of Curculigo orchioides, which showed a potent inhibitory effect on the lipopolysaccharide (LPS)-induced nitric oxide production. Among the …
The MolNetEnhancer workflow was applied to molecular networking analysis of the CH(2)Cl(2)-soluble fraction of the rhizomes of …
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