Deep Learning-assisted Glycoinformatics Model Development Service

Deep Learning-assisted Glycoinformatics Model Development Service

Deep Learning (DL)-assisted Glycoinformatics Model Is a Powerful Tool for Glycoinformatics Challenges

CD BioGlyco offers the DL-assisted glycoinformatics model development service, this service is designed to address the complex challenges of glycoscience by advanced DL techniques. Our service includes several key components that work together to create powerful predictive models that provide greater accuracy and efficiency in tasks such as Glycosylation Site Prediction and Glycan-binding Specificity Analysis. By integrating DL methods, CD BioGlyco provides researchers with innovative tools to gain deeper insights and drive significant advances in glycoscience.

Several critical components for DL-assisted glycoinformatics model development. (CD BioGlyco)

Glycobioinformatics training dataset establishment

First, we ensure the accuracy and consistency of the collected data through a meticulous validation and cleaning process. Then, we annotate the dataset with relevant biological and chemical information to enhance its utility for training DL models.

Neural network development

We develop complex neural network architectures based on specific glycoinformatics tasks. In other words, we train neural networks using established datasets and optimize models to learn complex patterns and relationships in glycan data.

Model variation and parallel training

We try different neural network architectures, hyperparameters, and training methods to determine the most efficient configuration. We also conduct parallel training sessions to accelerate the model development process. This approach allows multiple model variants to be trained simultaneously, thus facilitating faster optimization and refinement.

Neural network input featurization

We transform raw glycan data into numerical features suitable for neural network input. This involves encoding glycan sequences, capturing structural attributes, and integrating relevant physicochemical properties. We develop comprehensive data representations that encapsulate the essential characteristics of glycans, enabling the neural networks to learn and generalize from the input data effectively. Additionally, We use some technologies like principal component analysis (PCA) to reduce the complexity of the input data, improving the efficiency and accuracy of the neural network models.

Publication

DOI: 10.1039/d1sc05681f

Technology: GlyNet development, consortium for functional glycomics (CFG) glycan array, SweetNet, CCARL

Journal: Chemical science

IF: 8.4

Published: 2022

Results: The research presented in this article focuses on the development of GlyNet, a multi-task neural network designed to predict protein-glycan interactions. The authors assessed GlyNet's performance by comparing its predictions to experimental data from the CFG glycan array. Results demonstrated that GlyNet accurately predicted the top-20 proteins, including an average of 11 out of the actual top-20 proteins in its predictions, significantly outperforming random selection. Additionally, the predictions showed a weak correlation between the number of common entries in the top-20 lists and the mean squared error (MSE) of the glycan, indicating GlyNet's effectiveness in predicting the top-20 glycans even in samples with poor MSE. Comparisons with other models, such as SweetNet and CCARL, revealed that GlyNet outperformed SweetNet in terms of MSE and training efficiency, highlighting the general utility of its multi-output design. Furthermore, GlyNet surpassed CCARL in performance, achieving a higher area under the ROC curve (AUC) for 20 proteins.

Fig.1 The learned model for GlyNet development.Fig.1 Schematic overview of the learned model described in this paper. (Carpenter, et al., 2022)

Frequently Asked Questions (FAQs)

  • How is DL used for glycoinformatics model development?
    • It can train DL models such as convolutional neural networks (CNNs) and recurrent neural networks (RNNs) on large glycan datasets to predict glycan structures, identify glycosylation sites, and analyze glycan-protein interactions. These models automatically extract features from raw data, minimizing the need for manual feature engineering, and can manage a variety of data types such as sequences, structures and interaction networks. By integrating multiple layers of nonlinear processing units, DL models can capture complex relationships and dependencies in glycoinformatics data, leading to more accurate predictions and insights.
  • What data is required to develop a glycoinformatics model using DL?
    • Specifically, the model development requires comprehensive datasets of glycan structures, associated biological data, and metadata. This includes information on glycan sequences, binding affinities, biological functions, and related protein or lipid data. The quality and size of the dataset can significantly impact the model's accuracy and reliability.

Applications

  • DL models are used to predict glycosylation sites on proteins with high accuracy.
  • DL models help predict the structure of glycans based on their sequences and other biochemical data.
  • DL models are used to predict the binding specificities of glycans to proteins, pathogens, and cells.

Advantages

  • DL models provide superior predictive accuracy for tasks such as glycosylation site prediction and glycan-binding specificity analysis.
  • DL models can be scaled to accommodate large datasets and complex analyses, making them ideal for high-throughput glyco-data research.
  • The models can be iteratively improved with additional data and refined architectures, ensuring they remain at the cutting edge of glycoinformatics research.

CD BioGlyco’s DL-assisted glycoinformatics model development service offers a powerful and innovative approach to glycoinformatics, enabling researchers to achieve deeper insights and make significant advancements in the field of glycoscience. Please feel free to contact us for more information about our AI-assisted Glycoinformatics Development Service.

Reference

  1. Carpenter, E.J.; et al. GlyNet: a multi-task neural network for predicting protein-glycan interactions. Chemical Science. 2022, 13(22): 6669-6686.
For research use only. Not intended for any diagnostic use.
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