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Author:

Zhang, Y. (Zhang, Y..) | Li, S. (Li, S..) | Meng, K. (Meng, K..) | Sun, S. (Sun, S..)

Indexed by:

EI Scopus SCIE

Abstract:

Developing new drugs is too expensive and time -consuming. Accurately predicting the interaction between drugs and targets will likely change how the drug is discovered. Machine learning-based protein-ligand interaction prediction has demonstrated significant potential. In this paper, computational methods, focusing on sequence and structure to study protein-ligand interactions, are examined. Therefore, this paper starts by presenting an overview of the data sets applied in this area, as well as the various approaches applied for representing proteins and ligands. Then, sequence-based and structure-based classification criteria are subsequently utilized to categorize and summarize both the classical machine learning models and deep learning models employed in protein-ligand interaction studies. Moreover, the evaluation methods and interpretability of these models are proposed. Furthermore, delving into the diverse applications of protein-ligand interaction models in drug research is presented. Lastly, the current challenges and future directions in this field are addressed. © 2024 American Chemical Society.

Keyword:

Feature engineering Artificial intelligence Protein−ligand binding affinity Machine learning Deep learning Protein−ligand interaction Sequence and structure Drug discovery

Author Community:

  • [ 1 ] [Zhang Y.]Beijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, China
  • [ 2 ] [Li S.]Beijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, China
  • [ 3 ] [Meng K.]Beijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, China
  • [ 4 ] [Sun S.]Beijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, China

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Source :

Journal of Chemical Information and Modeling

ISSN: 1549-9596

Year: 2024

Issue: 5

Volume: 64

Page: 1456-1472

5 . 6 0 0

JCR@2022

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count: 15

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 9

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