Related references
Note: Only part of the references are listed.Ms2lda.org: web-based topic modelling for substructure discovery in mass spectrometry
Joe Wandy et al.
BIOINFORMATICS (2018)
InSourcerer: a high-throughput method to search for unknown metabolite modifications by mass spectrometry
Aida Mrzic et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2017)
Significance estimation for large scale metabolomics annotations by spectral matching
Kerstin Scheubert et al.
NATURE COMMUNICATIONS (2017)
Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy
Ivana Blazenovic et al.
JOURNAL OF CHEMINFORMATICS (2017)
iMet: A Network-Based Computational Tool To Assist in the Annotation of Metabolites from Tandem Mass Spectra
Antoni Aguilar-Mogas et al.
ANALYTICAL CHEMISTRY (2017)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
Defining and Detecting Complex Peak Relationships in Mass Spectral Data: The Mz.unity Algorithm
Nathaniel G. Mahieu et al.
ANALYTICAL CHEMISTRY (2016)
Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software
Hiroshi Tsugawa et al.
ANALYTICAL CHEMISTRY (2016)
Fragmentation reactions using electrospray ionization mass spectrometry: an important tool for the structural elucidation and characterization of synthetic and natural products
Daniel P. Demarque et al.
NATURAL PRODUCT REPORTS (2016)
Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
Mingxun Wang et al.
NATURE BIOTECHNOLOGY (2016)
Emerging applications of metabolomics in drug discovery and precision medicine
David S. Wishart
NATURE REVIEWS DRUG DISCOVERY (2016)
Topic modeling for untargeted substructure exploration in metabolomics
Justin Johan Jozias van der Hooft et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
Molecular fingerprint similarity search in virtual screening
Adria Cereto-Massague et al.
METHODS (2015)
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)
A primer to frequent itemset mining for bioinformatics
Stefan Naulaerts et al.
BRIEFINGS IN BIOINFORMATICS (2015)
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification
Felicity Allen et al.
METABOLOMICS (2015)
Metabolomics in cancer biomarker discovery: Current trends and future perspectives
Emily G. Armitage et al.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2014)
Efficient Reduction of Candidate Matches in Peptide Spectrum Library Searching Using the Top k Most Intense Peaks
Trung Nghia Vu et al.
JOURNAL OF PROTEOME RESEARCH (2014)
Unravelling associations between unassigned mass spectrometry peaks with frequent itemset mining techniques
Trung Nghia Vu et al.
PROTEOME SCIENCE (2014)
Molecular Networking as a Dereplication Strategy
Jane Y. Yang et al.
JOURNAL OF NATURAL PRODUCTS (2013)
Metabolomics: the apogee of the omics trilogy
Gary J. Patti et al.
NATURE REVIEWS MOLECULAR CELL BIOLOGY (2012)
Substructure-based annotation of high-resolution multistage MSn spectral trees
Lars Ridder et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2012)
On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces
Joerg Degen et al.
CHEMMEDCHEM (2008)
Assigning significance to peptides identified by tandem mass spectrometry using decoy databases
Lukas Kaell et al.
JOURNAL OF PROTEOME RESEARCH (2008)