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Structure-based, deep-learning models for protein-ligand binding affinity prediction.

Debby D WangWenhui WuRan Wang
Published in: Journal of cheminformatics (2024)
The launch of AlphaFold series has brought deep-learning techniques into the molecular structural science. As another crucial problem, structure-based prediction of protein-ligand binding affinity urgently calls for advanced computational techniques. Is deep learning ready to decode this problem? Here we review mainstream structure-based, deep-learning approaches for this problem, focusing on molecular representations, learning architectures and model interpretability. A model taxonomy has been generated. To compensate for the lack of valid comparisons among those models, we realized and evaluated representatives from a uniform basis, with the advantages and shortcomings discussed. This review will potentially benefit structure-based drug discovery and related areas.
Keyphrases
  • deep learning
  • drug discovery
  • artificial intelligence
  • convolutional neural network
  • machine learning
  • protein protein
  • amino acid
  • working memory
  • binding protein
  • mass spectrometry
  • emergency medical