The METLIN small molecule dataset for machine learning-based retention time prediction
出版年份 2019 全文链接
标题
The METLIN small molecule dataset for machine learning-based retention time prediction
作者
关键词
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出版物
Nature Communications
Volume 10, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2019-12-20
DOI
10.1038/s41467-019-13680-7
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Structure Annotation of All Mass Spectra in Untargeted Metabolomics
- (2019) Ivana Blaženović et al. ANALYTICAL CHEMISTRY
- Rapid Prediction of Electron–Ionization Mass Spectrometry Using Neural Networks
- (2019) Jennifer N. Wei et al. ACS Central Science
- SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
- (2019) Kai Dührkop et al. NATURE METHODS
- Comprehensive and Empirical Evaluation of Machine Learning Algorithms for Small Molecule LC Retention Time Prediction
- (2019) Robbin Bouwmeester et al. ANALYTICAL CHEMISTRY
- Autonomous METLIN-Guided In-source Fragment Annotation for Untargeted Metabolomics
- (2019) Xavier Domingo-Almenara et al. ANALYTICAL CHEMISTRY
- CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification
- (2019) Yannick Djoumbou-Feunang et al. Metabolites
- Retention Index Prediction Using Quantitative Structure–Retention Relationships for Improving Structure Identification in Nontargeted Metabolomics
- (2018) Yabin Wen et al. ANALYTICAL CHEMISTRY
- METLIN: A Technology Platform for Identifying Knowns and Unknowns
- (2018) Carlos Guijas et al. ANALYTICAL CHEMISTRY
- OUP accepted manuscript
- (2018) BIOINFORMATICS
- Machine learning in chemoinformatics and drug discovery
- (2018) Yu-Chen Lo et al. DRUG DISCOVERY TODAY
- The rise of deep learning in drug discovery
- (2018) Hongming Chen et al. DRUG DISCOVERY TODAY
- MoleculeNet: a benchmark for molecular machine learning
- (2018) Zhenqin Wu et al. Chemical Science
- Improved Peptide Retention Time Prediction in Liquid Chromatography through Deep Learning
- (2018) Chunwei Ma et al. ANALYTICAL CHEMISTRY
- Development and Application of Retention Time Prediction Models in the Suspect and Non-target Screening of Emerging Contaminants
- (2018) Reza Aalizadeh et al. JOURNAL OF HAZARDOUS MATERIALS
- XCMS-MRM and METLIN-MRM: a cloud library and public resource for targeted analysis of small molecules
- (2018) Xavier Domingo-Almenara et al. NATURE METHODS
- Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics
- (2018) Milinda A. Samaraweera et al. ANALYTICAL CHEMISTRY
- Use of dual-filtering to create training sets leading to improved accuracy in quantitative structure-retention relationships modelling for hydrophilic interaction liquid chromatographic systems
- (2017) Maryam Taraji et al. JOURNAL OF CHROMATOGRAPHY A
- The use of LC predicted retention times to extend metabolites identification with SWATH data acquisition
- (2017) Tobias Bruderer et al. JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
- A Simple Representation of Three-Dimensional Molecular Structure
- (2017) Seth D. Axen et al. JOURNAL OF MEDICINAL CHEMISTRY
- HMDB 4.0: the human metabolome database for 2018
- (2017) David S Wishart et al. NUCLEIC ACIDS RESEARCH
- Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
- (2017) Eelke B. Lenselink et al. Journal of Cheminformatics
- Enabling Efficient and Confident Annotation of LC−MS Metabolomics Data through MS1 Spectrum and Time Prediction
- (2016) Corey D. Broeckling et al. ANALYTICAL CHEMISTRY
- Kernel-Based, Partial Least Squares Quantitative Structure-Retention Relationship Model for UPLC Retention Time Prediction: A Useful Tool for Metabolite Identification
- (2016) Federico Falchi et al. ANALYTICAL CHEMISTRY
- Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
- (2016) Mingxun Wang et al. NATURE BIOTECHNOLOGY
- CSM-lig: a web server for assessing and comparing protein–small molecule affinities
- (2016) Douglas E.V. Pires et al. NUCLEIC ACIDS RESEARCH
- Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects
- (2016) Maria Vinaixa et al. TRAC-TRENDS IN ANALYTICAL CHEMISTRY
- ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
- (2016) Yannick Djoumbou Feunang et al. Journal of Cheminformatics
- PredRet: Prediction of Retention Time by Direct Mapping between Multiple Chromatographic Systems
- (2015) Jan Stanstrup et al. ANALYTICAL CHEMISTRY
- Retention Time Prediction Improves Identification in Nontargeted Lipidomics Approaches
- (2015) Fabian Aicheler et al. ANALYTICAL CHEMISTRY
- Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods
- (2015) Daniel Abate-Pella et al. JOURNAL OF CHROMATOGRAPHY A
- UPLC–MS retention time prediction: a machine learning approach to metabolite identification in untargeted profiling
- (2015) Arnaud M. Wolfer et al. Metabolomics
- Molecular fingerprint similarity search in virtual screening
- (2015) Adrià Cereto-Massagué et al. METHODS
- Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
- (2015) Dávid Bajusz et al. Journal of Cheminformatics
- PDB-wide collection of binding data: current status of the PDBbind database
- (2014) Zhihai Liu et al. BIOINFORMATICS
- Predicting retention time in hydrophilic interaction liquid chromatography mass spectrometry and its use for peak annotation in metabolomics
- (2014) Mingshu Cao et al. Metabolomics
- CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
- (2014) Felicity Allen et al. NUCLEIC ACIDS RESEARCH
- Retention time prediction for dereplication of natural products (CxHyOz) in LC–MS metabolite profiling
- (2014) Philippe J. Eugster et al. PHYTOCHEMISTRY
- Quantitative structure–retention relationships models for prediction of high performance liquid chromatography retention time of small molecules: Endogenous metabolites and banned compounds
- (2013) Krzysztof Goryński et al. ANALYTICA CHIMICA ACTA
- Toward Global Metabolomics Analysis with Hydrophilic Interaction Liquid Chromatography–Mass Spectrometry: Improved Metabolite Identification by Retention Time Prediction
- (2011) Darren J. Creek et al. ANALYTICAL CHEMISTRY
- A study on retention “projection” as a supplementary means for compound identification by liquid chromatography–mass spectrometry capable of predicting retention with different gradients, flow rates, and instruments
- (2011) Paul G. Boswell et al. JOURNAL OF CHROMATOGRAPHY A
- Easy and accurate high-performance liquid chromatography retention prediction with different gradients, flow rates, and instruments by back-calculation of gradient and flow rate profiles
- (2011) Paul G. Boswell et al. JOURNAL OF CHROMATOGRAPHY A
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
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