Training materials
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e-learning
Molecular formula assignment and mass recalibration with MFAssignR package
•• intermediateMetabolomics -
e-learning
Predicting EI+ mass spectra with QCxMS
• beginnerMetabolomics -
e-learning
Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring
•• intermediateComputational chemistry covid19 one-health -
e-learning
Data management in Medicinal Chemistry
• beginnerComputational chemistry computational-chemistry data-management fair medicinal-chemistry -
e-learning
Mass spectrometry: LC-MS analysis
• beginnerMetabolomics -
slides
Mass spectrometry: LC-MS preprocessing - advanced
• beginnerMetabolomics -
slides
Introduction to Metabolomics
• beginnerMetabolomics -
e-learning
High Throughput Molecular Dynamics and Analysis
••• advancedComputational chemistry -
e-learning
Setting up molecular systems
•• intermediateComputational chemistry -
e-learning
Protein-ligand docking
•• intermediateComputational chemistry