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A Protocol for Computer-Based Protein Structure and Function Prediction
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AttSec: protein secondary structure prediction by capturing local patterns from attention map.

Youjin Kim1,2, Junseok Kwon3

  • 1Department of Artificial Intelligence, Chung-Ang University, Seoul, Republic of Korea.

BMC Bioinformatics
|May 4, 2023
PubMed
Summary

Accurate protein secondary structure prediction is crucial for understanding protein 3D structures. The novel AttSec model, using transformer architecture and pairwise features, enhances prediction accuracy by capturing local protein patterns without evolutionary information.

Keywords:
2D ConvolutionComputational biologyProtein secondary structureTransformer

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Area of Science:

  • Computational Biology
  • Structural Bioinformatics
  • Machine Learning in Biology

Background:

  • Protein secondary structures are vital for describing local protein properties and predicting complex 3D structures.
  • Accurate prediction of protein secondary structure, defined by hydrogen bond patterns, is essential for understanding protein function.
  • Existing methods often rely on evolutionary information, limiting their applicability in certain contexts.

Purpose of the Study:

  • To develop a novel prediction model for accurate protein secondary structure determination.
  • To capture local protein patterns effectively using a transformer-based architecture.
  • To evaluate the model's performance without relying on external evolutionary information.

Main Methods:

  • A novel prediction model, AttSec, based on transformer architecture was developed.
  • AttSec extracts self-attention maps from pairwise amino acid embedding features.
  • 2D convolution blocks are utilized to capture local patterns from the self-attention maps, using only protein embeddings as input.

Main Results:

  • AttSec demonstrated superior performance on the ProteinNet DSSP8 dataset, achieving 11.8% better results than other non-evolutionary models.
  • On the NetSurfP-2.0 DSSP8 dataset, AttSec showed an average performance improvement of 1.2%.
  • Significant average performance gains of 9.0% and 0.7% were observed on the ProteinNet DSSP3 and NetSurfP-2.0 DSSP3 datasets, respectively.

Conclusions:

  • The AttSec model accurately predicts protein secondary structures by effectively capturing local protein patterns.
  • The proposed pairwise feature approach shows a remarkable effect, particularly for tasks requiring finely subdivided classification, as indicated by higher improvements on DSSP8 compared to DSSP3.
  • The AttSec model provides a valuable tool for protein structure prediction, available at https://github.com/youjin-DDAI/AttSec.