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Journal Abstract Search

142 related items for PubMed ID: 36031563

  • 1. A Scaffold-based Deep Generative Model Considering Molecular Stereochemical Information.
    Xu T, Wang M, Liu X, Feng D, Zhu Y, Fan Z, Rao S, Lu J.
    Mol Inform; 2022 Dec; 41(12):e2200088. PubMed ID: 36031563
    [Abstract] [Full Text] [Related]

  • 2. Deep scaffold hopping with multimodal transformer neural networks.
    Zheng S, Lei Z, Ai H, Chen H, Deng D, Yang Y.
    J Cheminform; 2021 Nov 13; 13(1):87. PubMed ID: 34774103
    [Abstract] [Full Text] [Related]

  • 3. Scaffold-Constrained Molecular Generation.
    Langevin M, Minoux H, Levesque M, Bianciotto M.
    J Chem Inf Model; 2020 Dec 28; 60(12):5637-5646. PubMed ID: 33301333
    [Abstract] [Full Text] [Related]

  • 4. 3D-SMGE: a pipeline for scaffold-based molecular generation and evaluation.
    Xu C, Liu R, Huang S, Li W, Li Z, Luo HB.
    Brief Bioinform; 2023 Sep 22; 24(6):. PubMed ID: 37756591
    [Abstract] [Full Text] [Related]

  • 5. Evaluation of reinforcement learning in transformer-based molecular design.
    He J, Tibo A, Janet JP, Nittinger E, Tyrchan C, Czechtizky W, Engkvist O.
    J Cheminform; 2024 Aug 08; 16(1):95. PubMed ID: 39118113
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  • 7. Virtual screening and scaffold hopping based on GRID molecular interaction fields.
    Ahlström MM, Ridderström M, Luthman K, Zamora I.
    J Chem Inf Model; 2005 Aug 08; 45(5):1313-23. PubMed ID: 16180908
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  • 10. AIScaffold: A Web-Based Tool for Scaffold Diversification Using Deep Learning.
    Lai J, Li X, Wang Y, Yin S, Zhou J, Liu Z.
    J Chem Inf Model; 2021 Jan 25; 61(1):1-6. PubMed ID: 33356237
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  • 12. SMILES-based deep generative scaffold decorator for de-novo drug design.
    Arús-Pous J, Patronov A, Bjerrum EJ, Tyrchan C, Reymond JL, Chen H, Engkvist O.
    J Cheminform; 2020 May 29; 12(1):38. PubMed ID: 33431013
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  • 14. Lead generation of cysteine based mesenchymal epithelial transition (c-Met) kinase inhibitors: Using structure-based scaffold hopping, 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulation.
    Raafat A, Mowafy S, Abouseri SM, Fouad MA, Farag NA.
    Comput Biol Med; 2022 Jul 29; 146():105526. PubMed ID: 35487125
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  • 16. Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery.
    Shen L, Fang J, Liu L, Yang F, Jenkins JL, Kutchukian PS, Wang H.
    J Cheminform; 2024 Mar 21; 16(1):33. PubMed ID: 38515171
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  • 17. Scaffold-based molecular design with a graph generative model.
    Lim J, Hwang SY, Moon S, Kim S, Kim WY.
    Chem Sci; 2019 Dec 03; 11(4):1153-1164. PubMed ID: 34084372
    [Abstract] [Full Text] [Related]

  • 18. USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints.
    Schreyer AM, Blundell T.
    J Cheminform; 2012 Nov 06; 4(1):27. PubMed ID: 23131020
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  • 19. Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
    Li Y, Zhang L, Wang Y, Zou J, Yang R, Luo X, Wu C, Yang W, Tian C, Xu H, Wang F, Yang X, Li L, Yang S.
    Nat Commun; 2022 Nov 12; 13(1):6891. PubMed ID: 36371441
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  • 20. 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]

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