Predicting glycan structure from tandem mass spectrometry via deep learning

J Urban, C Jin, KA Thomsson, NG Karlsson, CM Ives… - Nature …, 2024 - nature.com
Nature Methods, 2024nature.com
Glycans constitute the most complicated post-translational modification, modulating protein
activity in health and disease. However, structural annotation from tandem mass
spectrometry (MS/MS) data is a bottleneck in glycomics, preventing high-throughput
endeavors and relegating glycomics to a few experts. Trained on a newly curated set of
500,000 annotated MS/MS spectra, here we present CandyCrunch, a dilated residual neural
network predicting glycan structure from raw liquid chromatography–MS/MS data in seconds …
Abstract
Glycans constitute the most complicated post-translational modification, modulating protein activity in health and disease. However, structural annotation from tandem mass spectrometry (MS/MS) data is a bottleneck in glycomics, preventing high-throughput endeavors and relegating glycomics to a few experts. Trained on a newly curated set of 500,000 annotated MS/MS spectra, here we present CandyCrunch, a dilated residual neural network predicting glycan structure from raw liquid chromatography–MS/MS data in seconds (top-1 accuracy: 90.3%). We developed an open-access Python-based workflow of raw data conversion and prediction, followed by automated curation and fragment annotation, with predictions recapitulating and extending expert annotation. We demonstrate that this can be used for de novo annotation, diagnostic fragment identification and high-throughput glycomics. For maximum impact, this entire pipeline is tightly interlaced with our glycowork platform and can be easily tested at https://colab.research.google.com/github/BojarLab/CandyCrunch/blob/main/CandyCrunch.ipynb. We envision CandyCrunch to democratize structural glycomics and the elucidation of biological roles of glycans.
nature.com
以上显示的是最相近的搜索结果。 查看全部搜索结果