MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra

InSourcerer: a high-throughput method to search for unknown metabolite modifications by mass spectrometry

(2017) Aida Mrzic et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Significance estimation for large scale metabolomics annotations by spectral matching

(2017) Kerstin Scheubert et al.   Nature Communications

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy

(2017) Ivana Blaženović et al.   Journal of Cheminformatics

Defining and Detecting Complex Peak Relationships in Mass Spectral Data: The Mz.unity Algorithm

(2016) Nathaniel G. Mahieu et al.   ANALYTICAL CHEMISTRY

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

(2016) Hiroshi Tsugawa et al.   ANALYTICAL CHEMISTRY

Fragmentation reactions using electrospray ionization mass spectrometry: an important tool for the structural elucidation and characterization of synthetic and natural products

(2016) Daniel P. Demarque et al.   NATURAL PRODUCT REPORTS

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

(2016) Mingxun Wang et al.   NATURE BIOTECHNOLOGY

Emerging applications of metabolomics in drug discovery and precision medicine

(2016) David S. Wishart   NATURE REVIEWS DRUG DISCOVERY

Topic modeling for untargeted substructure exploration in metabolomics

(2016) Justin Johan Jozias van der Hooft et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

(2015) Kai Dührkop et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Efficient Reduction of Candidate Matches in Peptide Spectrum Library Searching Using the Top k Most Intense Peaks

(2014) Trung Nghia Vu et al.   JOURNAL OF PROTEOME RESEARCH

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

(2014) Felicity Allen et al.   Metabolomics

Unravelling associations between unassigned mass spectrometry peaks with frequent itemset mining techniques

(2014) Trung Nghia Vu et al.   Proteome Science

A primer to frequent itemset mining for bioinformatics

(2013) S. Naulaerts et al.   BRIEFINGS IN BIOINFORMATICS

Molecular Networking as a Dereplication Strategy

(2013) Jane Y. Yang et al.   JOURNAL OF NATURAL PRODUCTS

Metabolomics in cancer biomarker discovery: Current trends and future perspectives

(2013) Emily G. Armitage et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Metabolomics: the apogee of the omics trilogy

(2012) Gary J. Patti et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Substructure-based annotation of high-resolution multistage MSnspectral trees

(2012) Lars Ridder et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces

(2008) Jörg Degen et al.   ChemMedChem

Assigning Significance to Peptides Identified by Tandem Mass Spectrometry Using Decoy Databases

(2007) Lukas Käll et al.   JOURNAL OF PROTEOME RESEARCH