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331 related items for PubMed ID: 35039853

  • 1. Molecular substructure tree generative model for de novo drug design.
    Wang S, Song T, Zhang S, Jiang M, Wei Z, Li Z.
    Brief Bioinform; 2022 Mar 10; 23(2):. PubMed ID: 35039853
    [Abstract] [Full Text] [Related]

  • 2. FSM-DDTR: End-to-end feedback strategy for multi-objective De Novo drug design using transformers.
    Monteiro NRC, Pereira TO, Machado ACD, Oliveira JL, Abbasi M, Arrais JP.
    Comput Biol Med; 2023 Sep 10; 164():107285. PubMed ID: 37557054
    [Abstract] [Full Text] [Related]

  • 3. DNMG: Deep molecular generative model by fusion of 3D information for de novo drug design.
    Song T, Ren Y, Wang S, Han P, Wang L, Li X, Rodriguez-Patón A.
    Methods; 2023 Mar 10; 211():10-22. PubMed ID: 36764588
    [Abstract] [Full Text] [Related]

  • 4. Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models.
    Xie W, Wang F, Li Y, Lai L, Pei J.
    J Chem Inf Model; 2022 May 23; 62(10):2269-2279. PubMed ID: 35544331
    [Abstract] [Full Text] [Related]

  • 5. FraHMT: A Fragment-Oriented Heterogeneous Graph Molecular Generation Model for Target Proteins.
    Wang S, Liang D, Wang J, Dong K, Zhang Y, Liang H, Xu X, Song T.
    J Chem Inf Model; 2024 May 13; 64(9):3718-3732. PubMed ID: 38644797
    [Abstract] [Full Text] [Related]

  • 6. Designing optimized drug candidates with Generative Adversarial Network.
    Abbasi M, Santos BP, Pereira TC, Sofia R, Monteiro NRC, Simões CJV, Brito RMM, Ribeiro B, Oliveira JL, Arrais JP.
    J Cheminform; 2022 Jun 26; 14(1):40. PubMed ID: 35754029
    [Abstract] [Full Text] [Related]

  • 7. Developing an Improved Cycle Architecture for AI-Based Generation of New Structures Aimed at Drug Discovery.
    Zhang C, Xie L, Lu X, Mao R, Xu L, Xu X.
    Molecules; 2024 Mar 27; 29(7):. PubMed ID: 38611779
    [Abstract] [Full Text] [Related]

  • 8. Conditional Molecular Design with Deep Generative Models.
    Kang S, Cho K.
    J Chem Inf Model; 2019 Jan 28; 59(1):43-52. PubMed ID: 30016587
    [Abstract] [Full Text] [Related]

  • 9. Deep Generative Models for Molecular Science.
    Jørgensen PB, Schmidt MN, Winther O.
    Mol Inform; 2018 Jan 28; 37(1-2):. PubMed ID: 29405647
    [Abstract] [Full Text] [Related]

  • 10. De novo molecular design with deep molecular generative models for PPI inhibitors.
    Wang J, Chu Y, Mao J, Jeon HN, Jin H, Zeb A, Jang Y, Cho KH, Song T, No KT.
    Brief Bioinform; 2022 Jul 18; 23(4):. PubMed ID: 35830870
    [Abstract] [Full Text] [Related]

  • 11. De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand-Protein Interactions.
    Zhang J, Chen H.
    J Chem Inf Model; 2022 Jul 25; 62(14):3291-3306. PubMed ID: 35793555
    [Abstract] [Full Text] [Related]

  • 12. Improving de novo Molecule Generation by Embedding LSTM and Attention Mechanism in CycleGAN.
    Wang F, Feng X, Guo X, Xu L, Xie L, Chang S.
    Front Genet; 2021 Jul 25; 12():709500. PubMed ID: 34422013
    [Abstract] [Full Text] [Related]

  • 13. Molecular design in drug discovery: a comprehensive review of deep generative models.
    Cheng Y, Gong Y, Liu Y, Song B, Zou Q.
    Brief Bioinform; 2021 Nov 05; 22(6):. PubMed ID: 34415297
    [Abstract] [Full Text] [Related]

  • 14. De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2.
    Staker J, Marshall K, Leswing K, Robertson T, Halls MD, Goldberg A, Morisato T, Maeshima H, Ando T, Arai H, Sasago M, Fujii E, Matsuzawa NN.
    J Phys Chem A; 2022 Sep 01; 126(34):5837-5852. PubMed ID: 35984470
    [Abstract] [Full Text] [Related]

  • 15. VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree Search.
    Iwata H, Nakai T, Koyama T, Matsumoto S, Kojima R, Okuno Y.
    J Chem Inf Model; 2023 Dec 11; 63(23):7392-7400. PubMed ID: 37993764
    [Abstract] [Full Text] [Related]

  • 16. MOLER: Incorporate Molecule-Level Reward to Enhance Deep Generative Model for Molecule Optimization.
    Fu T, Xiao C, Glass LM, Sun J.
    IEEE Trans Knowl Data Eng; 2022 Nov 11; 34(11):5459-5471. PubMed ID: 36590707
    [Abstract] [Full Text] [Related]

  • 17. cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular Generation.
    Wang Y, Zhao H, Sciabola S, Wang W.
    Molecules; 2023 May 30; 28(11):. PubMed ID: 37298906
    [Abstract] [Full Text] [Related]

  • 18. Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation.
    Yang Y, Wu Z, Yao X, Kang Y, Hou T, Hsieh CY, Liu H.
    J Chem Inf Model; 2022 Jul 11; 62(13):3191-3199. PubMed ID: 35713712
    [Abstract] [Full Text] [Related]

  • 19. Generative machine learning for de novo drug discovery: A systematic review.
    Martinelli DD.
    Comput Biol Med; 2022 Jun 11; 145():105403. PubMed ID: 35339849
    [Abstract] [Full Text] [Related]

  • 20. Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?
    D'Souza S, Kv P, Balaji S.
    Expert Opin Drug Discov; 2022 Oct 11; 17(10):1071-1079. PubMed ID: 36216812
    [Abstract] [Full Text] [Related]

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