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Journal Abstract Search

336 related items for PubMed ID: 33985583

  • 1. Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
    Thomas M, Smith RT, O'Boyle NM, de Graaf C, Bender A.
    J Cheminform; 2021 May 13; 13(1):39. PubMed ID: 33985583
    [Abstract] [Full Text] [Related]

  • 2. Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
    Thomas M, O'Boyle NM, Bender A, de Graaf C.
    J Cheminform; 2022 Oct 03; 14(1):68. PubMed ID: 36192789
    [Abstract] [Full Text] [Related]

  • 3. Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning.
    Xu X, Zhou J, Zhu C, Zhan Q, Li Z, Zhang R, Wang Y, Liao X, Gao X.
    F1000Res; 2023 Oct 03; 12():757. PubMed ID: 38434657
    [Abstract] [Full Text] [Related]

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  • 5. DockStream: a docking wrapper to enhance de novo molecular design.
    Guo J, Janet JP, Bauer MR, Nittinger E, Giblin KA, Papadopoulos K, Voronov A, Patronov A, Engkvist O, Margreitter C.
    J Cheminform; 2021 Nov 17; 13(1):89. PubMed ID: 34789335
    [Abstract] [Full Text] [Related]

  • 6. MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.
    Thomas M, O'Boyle NM, Bender A, De Graaf C.
    J Cheminform; 2024 May 30; 16(1):64. PubMed ID: 38816825
    [Abstract] [Full Text] [Related]

  • 7. De novo design with deep generative models based on 3D similarity scoring.
    Papadopoulos K, Giblin KA, Janet JP, Patronov A, Engkvist O.
    Bioorg Med Chem; 2021 Aug 15; 44():116308. PubMed ID: 34280849
    [Abstract] [Full Text] [Related]

  • 8. De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models.
    Atance SR, Diez JV, Engkvist O, Olsson S, Mercado R.
    J Chem Inf Model; 2022 Oct 24; 62(20):4863-4872. PubMed ID: 36219571
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design.
    Skalic M, Sabbadin D, Sattarov B, Sciabola S, De Fabritiis G.
    Mol Pharm; 2019 Oct 07; 16(10):4282-4291. PubMed ID: 31437001
    [Abstract] [Full Text] [Related]

  • 11. Structure-based de novo drug design using 3D deep generative models.
    Li Y, Pei J, Lai L.
    Chem Sci; 2021 Oct 27; 12(41):13664-13675. PubMed ID: 34760151
    [Abstract] [Full Text] [Related]

  • 12. Molecule generation toward target protein (SARS-CoV-2) using reinforcement learning-based graph neural network via knowledge graph.
    Ranjan A, Kumar H, Kumari D, Anand A, Misra R.
    Netw Model Anal Health Inform Bioinform; 2023 Oct 27; 12(1):13. PubMed ID: 36627927
    [Abstract] [Full Text] [Related]

  • 13. Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.
    Xiong Y, Wang Y, Wang Y, Li C, Yusong P, Wu J, Wang Y, Gu L, Butch CJ.
    J Comput Aided Mol Des; 2023 Nov 27; 37(11):507-517. PubMed ID: 37550462
    [Abstract] [Full Text] [Related]

  • 14. Has Artificial Intelligence Impacted Drug Discovery?
    Patronov A, Papadopoulos K, Engkvist O.
    Methods Mol Biol; 2022 Nov 27; 2390():153-176. PubMed ID: 34731468
    [Abstract] [Full Text] [Related]

  • 15. Applications of Deep Learning in Molecule Generation and Molecular Property Prediction.
    Walters WP, Barzilay R.
    Acc Chem Res; 2021 Jan 19; 54(2):263-270. PubMed ID: 33370107
    [Abstract] [Full Text] [Related]

  • 16. De novo generation of dual-target ligands for the treatment of SARS-CoV-2 using deep learning, virtual screening, and molecular dynamic simulations.
    Humayun F, Khan F, Khan A, Alshammari A, Ji J, Farhan A, Fawad N, Alam W, Ali A, Wei DQ.
    J Biomol Struct Dyn; 2024 Apr 19; 42(6):3019-3029. PubMed ID: 37449757
    [Abstract] [Full Text] [Related]

  • 17. Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space.
    Wang M, Wu Z, Wang J, Weng G, Kang Y, Pan P, Li D, Deng Y, Yao X, Bing Z, Hsieh CY, Hou T.
    J Chem Inf Model; 2024 Feb 26; 64(4):1213-1228. PubMed ID: 38302422
    [Abstract] [Full Text] [Related]

  • 18. 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 26; 211():10-22. PubMed ID: 36764588
    [Abstract] [Full Text] [Related]

  • 19. 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]

  • 20. Deep Learning Applied to Ligand-Based De Novo Drug Design.
    Palazzesi F, Pozzan A.
    Methods Mol Biol; 2022 Jul 18; 2390():273-299. PubMed ID: 34731474
    [Abstract] [Full Text] [Related]

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