Cargando…

3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

MOTIVATION: Tandem mass spectrometry is an essential technology for characterizing chemical compounds at high sensitivity and throughput, and is commonly adopted in many fields. However, computational methods for automated compound identification from their MS/MS spectra are still limited, especiall...

Descripción completa

Detalles Bibliográficos
Autores principales:	Hong, Yuhui, Li, Sujun, Welch, Christopher J, Tichy, Shane, Ye, Yuzhen, Tang, Haixu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Oxford University Press 2023
Materias:	Original Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10281859/ https://www.ncbi.nlm.nih.gov/pubmed/37252828 http://dx.doi.org/10.1093/bioinformatics/btad354

Ejemplares similares

3Dmol.js: molecular visualization with WebGL
por: Rego, Nicholas, et al.
Publicado: (2015)

Web3DMol: interactive protein structure visualization based on WebGL
por: Shi, Maoxiang, et al.
Publicado: (2017)

3DMolNavi: A web-based retrieval and navigation tool for flexible molecular shape comparison
por: Liu, Yu-Shen, et al.
Publicado: (2012)

A Graph-Centric Approach for Metagenome-Guided Peptide and Protein Identification in Metaproteomics
por: Tang, Haixu, et al.
Publicado: (2016)

Combined experimental and TD-DFT/DMOl(3) investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative
por: Abozeed, Amina A., et al.
Publicado: (2022)

MS Amanda, a Universal Identification Algorithm Optimized for High Accuracy Tandem Mass Spectra
por: Dorfer, Viktoria, et al.
Publicado: (2014)

Accurate de novo peptide sequencing using fully convolutional neural networks
por: Liu, Kaiyuan, et al.
Publicado: (2023)

Quality assessment of peptide tandem mass spectra
por: Wu, Fang-Xiang, et al.
Publicado: (2008)

MS2Analyzer: A Software for Small Molecule Substructure Annotations from Accurate Tandem Mass Spectra
por: Ma, Yan, et al.
Publicado: (2014)

MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra
por: Huber, Florian, et al.
Publicado: (2021)

Features-Based Deisotoping Method for Tandem Mass Spectra
por: Yuan, Zheng, et al.
Publicado: (2011)

Spectral probabilities of top-down tandem mass spectra
por: Liu, Xiaowen, et al.
Publicado: (2014)

High Mass Accuracy Phosphopeptide Identification Using Tandem Mass Spectra
por: Sadygov, Rovshan G.
Publicado: (2012)

Peptide de novo sequencing of mixture tandem mass spectra
por: Gorshkov, Vladimir, et al.
Publicado: (2016)

SIMILE enables alignment of tandem mass spectra with statistical significance
por: Treen, Daniel G. C., et al.
Publicado: (2022)

The discontinuities of conformal transitions and mass spectra of V-QCD
por: Areán, Daniel, et al.
Publicado: (2013)

A novel approach to denoising ion trap tandem mass spectra
por: Ding, Jiarui, et al.
Publicado: (2009)

Development of tools for the automated analysis of spectra generated by tandem mass spectrometry
por: Ellingson, Sally, et al.
Publicado: (2010)

An unsupervised machine learning method for assessing quality of tandem mass spectra
por: Lin, Wenjun, et al.
Publicado: (2012)

Classification of Tandem Mass Spectra for Identification of N- and O-linked Glycopeptides
por: Toghi Eshghi, Shadi, et al.
Publicado: (2016)

MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra
por: Liu, Youzhong, et al.
Publicado: (2020)

SPEQ: quality assessment of peptide tandem mass spectra with deep learning
por: Gholamizoj, Soroosh, et al.
Publicado: (2022)

mMass as a Software Tool for the Annotation of Cyclic Peptide Tandem Mass Spectra
por: Niedermeyer, Timo H. J., et al.
Publicado: (2012)

Evaluation of mass spectrometry MS/MS spectra for the presence of isopeptide crosslinked peptides
por: Schopfer, Lawrence M., et al.
Publicado: (2021)

Reflections on Conformal Spectra
por: Kravchuk, Petr
Publicado: (2015)

Quality assessment of tandem mass spectra using support vector machine (SVM)
por: Zou, An-Min, et al.
Publicado: (2009)

Accurate and Efficient Resolution of Overlapping Isotopic Envelopes in Protein Tandem Mass Spectra
por: Xiao, Kaijie, et al.
Publicado: (2015)

Applications of Tandem Mass Spectrometry (MS/MS) in Protein Analysis for Biomedical Research
por: Neagu, Anca-Narcisa, et al.
Publicado: (2022)

Determination of more than 500 Pesticide Residues in Hen Eggs by Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS) and Gas Chromatography-Tandem Mass Spectrometry (GC/MS/MS)
por: Golge, Ozgur, et al.
Publicado: (2021)

A feedback framework for protein inference with peptides identified from tandem mass spectra
por: Shi, Jinhong, et al.
Publicado: (2012)

Species-Specific Discrimination of Insect Meals for Aquafeeds by Direct Comparison of Tandem Mass Spectra
por: Belghit, Ikram, et al.
Publicado: (2019)

Faster and more accurate graphical model identification of tandem mass spectra using trellises
por: Wang, Shengjie, et al.
Publicado: (2016)

Deep kernel learning improves molecular fingerprint prediction from tandem mass spectra
por: Dührkop, Kai
Publicado: (2022)

MS2Query: reliable and scalable MS(2) mass spectra-based analogue search
por: de Jonge, Niek F., et al.
Publicado: (2023)

Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS(2)) and multi-stage mass spectrometry (MS(3)) for screening toxic natural products
por: Luo, Ruben Yiqi, et al.
Publicado: (2023)

Liquid Chromatography Electron Capture Dissociation Tandem Mass Spectrometry (LC-ECD-MS/MS) versus Liquid Chromatography Collision-induced Dissociation Tandem Mass Spectrometry (LC-CID-MS/MS) for the Identification of Proteins
por: Creese, Andrew J., et al.
Publicado: (2007)

Study of the structural characteristics, optical properties, and electrical conductivity of doped [P(An-MMa)/ZrO(2)](TF) nanofiber composite using experimental data and TD-DFT/DMol(3) computations
por: kenawy, El-Refaie, et al.
Publicado: (2022)

Utilizing de Bruijn graph of metagenome assembly for metatranscriptome analysis
por: Ye, Yuzhen, et al.
Publicado: (2016)

Structural Analysis of a Heteropolysaccharide from Saccharina japonica by Electrospray Mass Spectrometry in Tandem with Collision-Induced Dissociation Tandem Mass Spectrometry (ESI-CID-MS/MS)
por: Jin, Weihua, et al.
Publicado: (2012)

Novel peptide identification from tandem mass spectra using ESTs and sequence database compression
por: Edwards, Nathan J
Publicado: (2007)

Cannot write session to /tmp/vufind_sessions/sess_vg5lla7p5vgcpdd9200i0jrfkd