Deep learning for advancing peptide drug development: Tools and methods in structure prediction and design

Xinyi Wu, Huitian Lin, Renren Bai, Hongliang Duan

Research output: Contribution to journalReview articlepeer-review

1 Citation (Scopus)

Abstract

Peptides can bind challenging disease targets with high affinity and specificity, offering enormous opportunities for addressing unmet medical needs. However, peptides’ unique features, including smaller size, increased structural flexibility, and limited data availability, pose additional challenges to the design process compared to proteins. This review explores the dynamic field of peptide therapeutics, leveraging deep learning to enhance structure prediction and design. Our exploration encompasses various facets of peptide research, ranging from dataset curation handling to model development. As deep learning technologies become more refined, we channel our efforts into peptide structure prediction and design, aligning with the fundamental principles of structure-activity relationships in drug development. To guide researchers in harnessing the potential of deep learning to advance peptide drug development, our insights comprehensively explore current challenges and future directions of peptide therapeutics.

Original languageEnglish
Article number116262
JournalEuropean Journal of Medicinal Chemistry
Volume268
DOIs
Publication statusPublished - 15 Mar 2024

Keywords

  • Artificial intelligence (AI)
  • Deep learning (DL)
  • Peptide design
  • Peptide structure prediction
  • Peptide-protein interaction (PepPI)
  • Structure-based drug design (SBDD)

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