Related references
Note: Only part of the references are listed.Recent advances and prospects of computational methods for metabolite identification: a review with emphasis on machine learning approaches
Dai Hai Nguyen et al.
BRIEFINGS IN BIOINFORMATICS (2019)
Multimodal Machine Learning: A Survey and Taxonomy
Tadas Baltrusaitis et al.
IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE (2019)
SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
Kai Duhrkop et al.
NATURE METHODS (2019)
ADAPTIVE: leArning DAta-dePendenT, concIse molecular VEctors for fast, accurate metabolite identification from tandem mass spectra
Dai Hai Nguyen et al.
BIOINFORMATICS (2019)
CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification
Yannick Djoumbou-Feunang et al.
METABOLITES (2019)
ChemDistiller: an engine for metabolite annotation in mass spectrometry
Ivan Laponogov et al.
BIOINFORMATICS (2018)
SIMPLE: Sparse Interaction Model over Peaks of moLEcules for fast, interpretable metabolite identification from tandem mass spectra
Dai Hai Nguyen et al.
BIOINFORMATICS (2018)
Critical Assessment of Small Molecule Identification 2016: automated methods
Emma L. Schymanski et al.
JOURNAL OF CHEMINFORMATICS (2017)
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Egon L. Willighagen et al.
JOURNAL OF CHEMINFORMATICS (2017)
Fast metabolite identification with Input Output Kernel Regression
Celine Brouard et al.
BIOINFORMATICS (2016)
Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
Mingxun Wang et al.
NATURE BIOTECHNOLOGY (2016)
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
Christoph Ruttkies et al.
JOURNAL OF CHEMINFORMATICS (2016)
Fragmentation trees reloaded
Sebastian Boecker et al.
JOURNAL OF CHEMINFORMATICS (2016)
Searching molecular structure databases with tandem mass spectra using CSI:FingerID
Kai Duehrkop et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Metabolite identification through multiple kernel learning on fragmentation trees
Huibin Shen et al.
BIOINFORMATICS (2014)
CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
Felicity Allen et al.
NUCLEIC ACIDS RESEARCH (2014)
Metabolite Identification through Machine Learning - Tackling CASMI Challenge Using FingerID
Huibin Shen et al.
METABOLITES (2013)
Metabolite identification and molecular fingerprint prediction through machine learning
Markus Heinonen et al.
BIOINFORMATICS (2012)
In silico fragmentation for computer assisted identification of metabolite mass spectra
Sebastian Wolf et al.
BMC BIOINFORMATICS (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
MassBank: a public repository for sharing mass spectral data for life sciences
Hisayuki Horai et al.
JOURNAL OF MASS SPECTROMETRY (2010)
Towards de novo identification of metabolites by analyzing tandem mass spectra
Sebastian Boecker et al.
BIOINFORMATICS (2008)
Chemical substructures that enrich for biological activity
Justin Klekota et al.
BIOINFORMATICS (2008)
Graph kernels for chemical informatics
L Ralaivola et al.
NEURAL NETWORKS (2005)