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MetabolomicsUntargeted In Silico Compound Classification - A Novel Metabolomics Method to Assess the Chemodiversity in Bryophytes

In plant ecology, biochemical analyses of bryophytes and vascular plants are often conducted on dried herbarium specimen as species typically grow in distant and inaccessible locations. Here, we present an automated in silico compound classification framework to annotate metabolites using an unta...

2026-01-30 | MTBLS851 | MetaboLights
MetabolomicsLipidFrag: Improving reliability of in silico fragmentation of lipids and application to the Caenorhabditis elegans lipidome
Lipid identification is a major bottleneck in high-throughput lipidomics studies. We combined the in silico fragmentation tool MetFrag with LipidMaps lipid-class specific classifiers which calculate probabilities for lipid class assignments. The LipidFrag approach was then applied to MS/MS spectra o...
2017-03-09 | MTBLS291 | MetaboLights
MetabolomicsBioactivities of Streptomyces spp. Against selected Oral Pathogens and In silico Streptenol B interaction on pgaB of Aggregatibacter actinomycetemcomitans
Periodontal disease is an inflammatory condition affecting the tissues supporting the teeth. Biofilm formation by oral pathogens such as Aggregatibacter actinomycetemcomitans (AA) and Pseudomonas aeruginosa (PA) contribute to persistent infections and antibiotic resistance. This study evaluated the ...
2026-06-23 | MTBLS14826 | MetaboLights
MetabolomicsLipid Data Analyzer: The LDA algorithm against the in silico library LipidBlast (LipidBlast benchmarking experiment)
Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2) provides automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using embedded rule sets. Using various low- and high-resolution mass spectr...
2017-11-07 | MTBLS397 | MetaboLights
MetabolomicsAntioxidant Activity, Phytochemical Profiling by UPLC-QTOF-MS, and In Silico Targeting of the RNA-Binding Protein DRBD18 of Trypanosoma brucei by Bioactive Compounds from Tetradenia riparia and Tetracera poggei
Oxidative stress plays a key role in the pathogenesis of African trypanosomiasis, and plant-derived antioxidants represent a promising source of dual-action compounds capable of both scavenging reactive oxygen species and interfering with parasite survival. The present study investigates the antioxi...
2026-09-10 | MTBLS15597 | MetaboLights
ProteomicsIn silico Orbitrap top-down proteomics datasets generated using FTMS simulator (Spectroswiss)
This dataset consists of in silico generated Orbitrap top-down proteomics spectra created using the FTMS simulator software (Spectroswiss). The simulated datasets are designed to evaluate false discovery rate (FDR) estimation in spectral deconvolution workflows. Protein sequences were used to genera...
ORGANISM(S): Homo sapiens (Human) 
2026-03-09 | PXD063573 | Pride
Ftms simulator In silico Human proteins Deconvolution Top-down proteomics Orbitrap 
Genomicsin silico Serotyping
A set of 520 genomes where serotyped with two in silico typing tools
PRJEB30317 | ENA
ModelsLiX2019 - macrophage polarization and tumor cell plasticity
This model is based on: Computational Modeling of the Crosstalk Between Macrophage Polarization and Tumor Cell Plasticity in the Tumor Microenvironment. Abstract: Tumor microenvironments contain multiple cell types interacting among one another via different signaling pathways. Furthermore, both ca...
2019-09-23 | MODEL1909230002 | BioModels
Immuno-oncology 
Genomicsin silico drug target prediction for melanoma
The in silico single gene deletion step was adapted to simulate the knock-out of all targets of a drug on an objective function such as growth or energy balance. Based on publicly available and in-house large scale transcriptomic data, metabolic models for melanoma were reconstructed, enabling the p...
EGAS00001006463 | EGA
Genomicsin silico metagenomics
in silico metagenomics for validating the performance of the strain indentification tool Strain-GeMS.
PRJEB27685 | ENA
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