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MetabolomicsDisease phenotype prediction in multiple sclerosis

Progressive multiple sclerosis (PMS) is currently diagnosed retrospectively. Here, we work towards a set of biomarkers that could assist in early diagnosis of PMS. A selection of cerebrospinal fluid metabolites (n=15) was shown to differentiate between PMS and its preceding phenotype in an indepe...

2023-05-31 | MTBLS1464 | MetaboLights
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
MetabolomicsLipidCreator workbench to probe the lipidomic landscape - Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators, Agilent QTof

Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope...

2020-04-15 | MTBLS1334 | MetaboLights
MetabolomicsLipidCreator workbench to probe the lipidomic landscape - Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators, Thermo QExactive HF

Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope...

2020-04-15 | MTBLS1333 | MetaboLights
ModelsLi2019 - In Silico mechanistic model for proarrhythmia risk prediction under the CiPA initiative
The International Council on Harmonization (ICH) S7B and E14 regulatory guidelines are sensitive but not specific for predicting which drugs are pro‐arrhythmic. In response, the Comprehensive In Vitro Proarrhythmia Assay (CiPA) was proposed that integrates multi‐ion channel pharmacology data in vitr...
2021-11-26 | MODEL2111260002 | BioModels
TransQST 
GenomicsCell type-specific prediction of 3D chromatin organization enables high-throughput in silico genetic screening
Cell type-specific prediction of 3D chromatin organization enables high-throughput in silico genetic screening
PRJNA893608 | ENA
ModelsKarim2021 - CardioTox net: Ligand-based prediction of hERG blockade
A robust predictor for hERG channel blockade based on an ensemble of five deep learning models. The authors have collected a dataset from public sources, such as BindingDB and ChEMBL on hERG blockers and non-blockers. The cut-off for hERG blockade was set at IC50 Model Type: Predictive machine lea...
2024-07-18 | MODEL2407180003 | BioModels
Machine Learning Model FAIR-AIML Ersilia 
ProteomicsCarafe enables high quality in silico spectral library generation for data-independent acquisition proteomics
Data-independent acquisition (DIA)-based mass spectrometry is becoming an increasingly popular mass spectrometry acquisition strategy for carrying out quantitative proteomics experiments. Most of the popular DIA search engines make use of in silico generated spectral libraries. However, the generati...
ORGANISM(S): Homo Sapiens Saccharomyces Cerevisiae 
2025-11-09 | PXD056793 | panorama
ProteomicsDirect data-independent acquisition proteomics with in silico spectral libraries by deep learning
Data-independent acquisition (DIA) proteomics allows systematic and unbiased measurement of protein samples and enables fast quantitative analysis of large cohorts of samples. However, sample-specific spectral libraries are usually required prior to perform DIA experiments. The libraries are built b...
ORGANISM(S): Homo Sapiens 
2019-12-02 | PXD014108 |
UnknownThe VEGA Tool to Check the Applicability Domain Gives Greater Confidence in the Prediction of In Silico Models.
Not available
S-EPMC10298077 | biostudies-literature
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