The application of artificial intelligence to accelerate G protein-coupled receptor drug discovery

被引:18
|
作者
Nguyen, Anh T. N. [1 ]
Nguyen, Diep T. N. [2 ]
Koh, Huan Yee [1 ,3 ]
Toskov, Jason [4 ]
MacLean, William [4 ]
Xu, Andrew [4 ]
Zhang, Daokun [1 ]
Webb, Geoffrey I. [3 ]
May, Lauren T. [1 ]
Halls, Michelle L. [1 ]
机构
[1] Monash Univ, Monash Inst Pharmaceut Sci, Drug Discovery Biol Theme, 399 Royal Parade, Parkville, Vic 3052, Australia
[2] Vietnam Natl Univ, Fac Engn & Technol, Dept Informat Technol, Hanoi, Vietnam
[3] Monash Univ, Monash Data Futures Inst, Dept Data Sci & Artificial Intelligence, Clayton, Vic, Australia
[4] Monash Univ, Monash DeepNeuron, Clayton, Vic, Australia
基金
英国医学研究理事会;
关键词
artificial intelligence; deep learning; drug discovery; G protein-coupled receptor; machine learning; ALLOSTERIC MODULATORS; GPCR; PREDICTION; IDENTIFICATION; DOCKING; SELECTIVITY; DATABASE; MODEL;
D O I
10.1111/bph.16140
中图分类号
R9 [药学];
学科分类号
1007 ;
摘要
The application of artificial intelligence (AI) approaches to drug discovery for G protein-coupled receptors (GPCRs) is a rapidly expanding area. Artificial intelligence can be used at multiple stages during the drug discovery process, from aiding our understanding of the fundamental actions of GPCRs to the discovery of new ligand-GPCR interactions or the prediction of clinical responses. Here, we provide an overview of the concepts behind artificial intelligence, including the subfields of machine learning and deep learning. We summarise the published applications of artificial intelligence to different stages of the GPCR drug discovery process. Finally, we reflect on the benefits and limitations of artificial intelligence and share our vision for the exciting potential for further development of applications to aid GPCR drug discovery. In addition to making the drug discovery process "faster, smarter and cheaper," we anticipate that the application of artificial intelligence will create exciting new opportunities for GPCR drug discovery.
引用
收藏
页码:2371 / 2384
页数:14
相关论文
共 50 条
  • [21] Structural studies and drug discovery of G protein-coupled receptors
    Yang Z.
    Wu B.
    Kexue Tongbao/Chinese Science Bulletin, 2018, 63 (14): : 1361 - 1373
  • [22] Latest development in drug discovery on G protein-coupled receptors
    Lundstrom, Kenneth
    CURRENT PROTEIN & PEPTIDE SCIENCE, 2006, 7 (05) : 465 - 470
  • [23] Discovery and design of G protein-coupled receptor targeting antibodies
    Peterson, Sean. M. M.
    Hutchings, Catherine. J. J.
    Hu, Cameron. F. F.
    Mathur, Melina
    Salameh, Janelle. W. W.
    Axelrod, Fumiko
    Sato, Aaron. K. K.
    EXPERT OPINION ON DRUG DISCOVERY, 2023, 18 (04) : 417 - 428
  • [24] Opportunities and challenges for drug discovery in modulating Adhesion G protein-coupled receptor (GPCR) functions
    Bondarev, Andrey D.
    Attwood, Misty M.
    Jonsson, Jorgen
    Chubarev, Vladimir N.
    Tarasov, Vadim V.
    Schioth, Helgi B.
    EXPERT OPINION ON DRUG DISCOVERY, 2020, 15 (11) : 1291 - 1307
  • [25] Recent Insights from Molecular Dynamics Simulations for G Protein-Coupled Receptor Drug Discovery
    Zou, Ye
    Ewalt, John
    Ng, Ho-Leung
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2019, 20 (17)
  • [26] Metadynamics simulations leveraged by statistical analyses and artificial intelligence-based tools to inform the discovery of G protein-coupled receptor ligands
    Salas-Estrada, Leslie
    Fiorillo, Bianca
    Filizola, Marta
    FRONTIERS IN ENDOCRINOLOGY, 2022, 13
  • [27] G protein-coupled receptors: novel targets for drug discovery in cancer
    Lappano, Rosamaria
    Maggiolini, Marcello
    NATURE REVIEWS DRUG DISCOVERY, 2011, 10 (01) : 47 - 60
  • [28] Structural diversity of G protein-coupled receptors and significance for drug discovery
    Lagerstrom, Malin C.
    Schioth, Helgi B.
    NATURE REVIEWS DRUG DISCOVERY, 2008, 7 (04) : 339 - 357
  • [29] Structural diversity of G protein-coupled receptors and significance for drug discovery
    Malin C. Lagerström
    Helgi B. Schiöth
    Nature Reviews Drug Discovery, 2008, 7 : 339 - 357
  • [30] G protein-coupled receptors: novel targets for drug discovery in cancer
    Rosamaria Lappano
    Marcello Maggiolini
    Nature Reviews Drug Discovery, 2011, 10 : 47 - 60