Progress in the application of artificial intelligence in molecular generation models based on protein structure.

Journal: European journal of medicinal chemistry
Published Date: Jul 31, 2024

Abstract

The molecular generation models based on protein structures represent a cutting-edge research direction in artificial intelligence-assisted drug discovery. This article aims to comprehensively summarize the research methods and developments by analyzing a series of novel molecular generation models predicated on protein structures. Initially, we categorize the molecular generation models based on protein structures and highlight the architectural frameworks utilized in these models. Subsequently, we detail the design and implementation of protein structure-based molecular generation models by introducing different specific examples. Lastly, we outline the current opportunities and challenges encountered in this field, intending to offer guidance and a referential framework for developing and studying new models in related fields in the future.

Authors

  • Chengcheng Xu
    Intelligent Transportation Research Center, Southeast University, Nanjing, 210096, China. xuchengcheng@seu.edu.cn.
  • Lidan Zheng
    Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198, China.
  • Qing Fan
    Shanghai Mental Health Center, Shanghai Jiao Tong University, School of Medicine, Shanghai, China.
  • Yingxu Liu
    Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198, China.
  • Chen Zeng
    Department of Physics , The George Washington University , Washington , D.C. 20052 , United States.
  • Xiangzhen Ning
    Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198, China.
  • Haichun Liu
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Ke Du
    Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198, China.
  • Tao Lu
    Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, Nanjing, China.
  • Yadong Chen
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Yanmin Zhang
    Department of Paediatric Cardiology, Shaanxi Institute for Pediatric Diseases, Affiliate Children's Hospital of Xi'an Jiaotong University, Xi'an, China.

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