Propagating annotations of molecular networks using in silico fragmentation

Evaluation of Jatrophane Esters from Euphorbia spp. as Modulators of Candida albicans Multidrug Transporters

(2017) Mélissa Esposito et al.   JOURNAL OF NATURAL PRODUCTS

Expanding the Chemical Repertoire of the Endophyte Streptomyces albospinus RLe7 Reveals Amphotericin B as an Inducer of a Fungal Phenotype

(2017) Fernanda Oliveira Chagas et al.   JOURNAL OF NATURAL PRODUCTS

Liquid chromatography-tandem mass spectrometric determination of propofol in rat serum and hair at attogram level after derivatization with 3-bromomethyl-propyphenazone

(2017) Alaa Khedr et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Significance estimation for large scale metabolomics annotations by spectral matching

(2017) Kerstin Scheubert et al.   Nature Communications

Critical Assessment of Small Molecule Identification 2016: automated methods

(2017) Emma L. Schymanski et al.   Journal of Cheminformatics

Fast metabolite identification with Input Output Kernel Regression

(2016) Céline Brouard et al.   BIOINFORMATICS

Euphorbia dendroides Latex as a Source of Jatrophane Esters: Isolation, Structural Analysis, Conformational Study, and Anti-CHIKV Activity

(2016) Mélissa Esposito et al.   JOURNAL OF NATURAL PRODUCTS

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

Bioactive azaphilones from the fungus Penicillium multicolor CM01

(2016) Chulida Hemtasin et al.   Phytochemistry Letters

Dereplication of Flavonoid Glycoconjugates from Adenocalymma imperatoris-maximilianii by Untargeted Tandem Mass Spectrometry-Based Molecular Networking

(2016) Gibson de Oliveira et al.   PLANTA MEDICA

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

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

(2016) Yannick Djoumbou Feunang et al.   Journal of Cheminformatics

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

Current status and prospects of computational resources for natural product dereplication: a review

(2015) Ahmed Mohamed et al.   BRIEFINGS IN BIOINFORMATICS

Molecular cartography of the human skin surface in 3D

(2015) Amina Bouslimani et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

ProbMetab: an R package for Bayesian probabilistic annotation of LC–MS-based metabolomics

(2014) Ricardo R. Silva et al.   BIOINFORMATICS

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

(2014) Felicity Allen et al.   Metabolomics

New kids on the block: novel informatics methods for natural product discovery

(2014) Franziska Hufsky et al.   NATURAL PRODUCT REPORTS

MetFusion: integration of compound identification strategies

(2013) Michael Gerlich et al.   JOURNAL OF MASS SPECTROMETRY

LipidBlast in silico tandem mass spectrometry database for lipid identification

(2013) Tobias Kind et al.   NATURE METHODS

MS/MS networking guided analysis of molecule and gene cluster families

(2013) D. D. Nguyen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Predicting Network Activity from High Throughput Metabolomics

(2013) Shuzhao Li et al.   PLoS Computational Biology

The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013

(2012) Janna Hastings et al.   NUCLEIC ACIDS RESEARCH

HMDB 3.0—The Human Metabolome Database in 2013

(2012) David S. Wishart et al.   NUCLEIC ACIDS RESEARCH

Ergosterol Peroxide Isolated from Ganoderma lucidum Abolishes MicroRNA miR-378-Mediated Tumor Cells on Chemoresistance

(2012) Qing-Ping Wu et al.   PLoS One

Mass spectral molecular networking of living microbial colonies

(2012) J. Watrous et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding and Classifying Metabolite Space and Metabolite-Likeness

(2011) Julio E. Peironcely et al.   PLoS One

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

Dealing with the unknown: Metabolomics and Metabolite Atlases

(2010) Benjamin P. Bowen et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Phylogenetic Distribution of Fungal Sterols

(2010) John D. Weete et al.   PLoS One

Biosynthesis of Steroidal Antibiotic Fusidanes: Functional Analysis of Oxidosqualene Cyclase and Subsequent Tailoring Enzymes from Aspergillus fumigatus

(2009) Hisashi Mitsuguchi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probabilistic assignment of formulas to mass peaks in metabolomics experiments

(2008) Simon Rogers et al.   BIOINFORMATICS

SIRIUS: decomposing isotope patterns for metabolite identification†

(2008) Sebastian Böcker et al.   BIOINFORMATICS

SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites

(2008) Lars Ridder et al.   ChemMedChem