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<p>Drug-target interaction (DTI) is critical for drug discovery, providing insights into novel therapies. The development of language models has provided strong support for DTI prediction. However, Transformer-based self-attention mechanisms often fail to capture fine-grained drugtarget interactions, and single-mode feature representations limit the ability to fully characterize DTI. To address these issues, this study proposes a novel prediction method DTIBFAI based on BERT and Informer model. DTIBFAI preprocesses drug and protein sequences using ChemBERTa and BioBERT, while incorporating molecular fingerprints and dipeptide composition features to augment the richness and representativeness of the features. Additionally, this study integrates a modified Informer for the DTI prediction problem. The modified Informer augments feature embeddings and effectively captures the complex interaction patterns within sequence data. The performance of the DTIBFAI model is evaluated by comparing it with several state-of-the-art methods for drug-target interaction prediction. Experimental results demonstrate that DTIBFAI significantly outperforms these methods on the evaluated datasets, achieving AUROC and AUPRC scores of 0.9661 and 0.9673, respectively. Case studies reveal the model’s ability to identify novel DTI, including previously unrecorded interactions, validated for their biological plausibility. These results demonstrate the potential of DTIBFAI in advancing DTI prediction and its application in drug discovery. The code and data of DTIBFAI are available at the website of <a href="https://github.com/KNDF001/DTIBFAI-Drug-target-Interaction-Prediction-Based-on-BERT-and-Feature-Augment-of-Informer">github.com/KNDF001/DTIBFAI-Drug-target-Interaction-Prediction-Based-on-BERT-and-Feature-Augment-of-Informer</a>.</p>

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DTIBFAI: drug-target interaction prediction based on BERT and feature augment of Informer

  • 期刊论文

  • 发表日期：

    2026年1月31日

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  • Naichao Wang,
  • Yihe Diwu,
  • Mingchen Feng,
  • Yuchen Zhang,
  • Xiujuan Lei

摘要

Drug-target interaction (DTI) is critical for drug discovery, providing insights into novel therapies. The development of language models has provided strong support for DTI prediction. However, Transformer-based self-attention mechanisms often fail to capture fine-grained drugtarget interactions, and single-mode feature representations limit the ability to fully characterize DTI. To address these issues, this study proposes a novel prediction method DTIBFAI based on BERT and Informer model. DTIBFAI preprocesses drug and protein sequences using ChemBERTa and BioBERT, while incorporating molecular fingerprints and dipeptide composition features to augment the richness and representativeness of the features. Additionally, this study integrates a modified Informer for the DTI prediction problem. The modified Informer augments feature embeddings and effectively captures the complex interaction patterns within sequence data. The performance of the DTIBFAI model is evaluated by comparing it with several state-of-the-art methods for drug-target interaction prediction. Experimental results demonstrate that DTIBFAI significantly outperforms these methods on the evaluated datasets, achieving AUROC and AUPRC scores of 0.9661 and 0.9673, respectively. Case studies reveal the model’s ability to identify novel DTI, including previously unrecorded interactions, validated for their biological plausibility. These results demonstrate the potential of DTIBFAI in advancing DTI prediction and its application in drug discovery. The code and data of DTIBFAI are available at the website of github.com/KNDF001/DTIBFAI-Drug-target-Interaction-Prediction-Based-on-BERT-and-Feature-Augment-of-Informer.