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Journal Abstract Search

141 related items for PubMed ID: 34448369

  • 1. PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening.
    Sisquellas M, Cecchini M.
    Mol Inform; 2021 Dec; 40(12):e2100139. PubMed ID: 34448369
    [Abstract] [Full Text] [Related]

  • 2. Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery.
    Zabolotna Y, Bonachera F, Horvath D, Lin A, Marcou G, Klimchuk O, Varnek A.
    J Chem Inf Model; 2022 Sep 26; 62(18):4537-4548. PubMed ID: 36103300
    [Abstract] [Full Text] [Related]

  • 3. Artificial intelligence-enabled virtual screening of ultra-large chemical libraries with deep docking.
    Gentile F, Yaacoub JC, Gleave J, Fernandez M, Ton AT, Ban F, Stern A, Cherkasov A.
    Nat Protoc; 2022 Mar 26; 17(3):672-697. PubMed ID: 35121854
    [Abstract] [Full Text] [Related]

  • 4. VSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening.
    Gally JM, Bourg S, Do QT, Aci-Sèche S, Bonnet P.
    Mol Inform; 2017 Oct 26; 36(10):. PubMed ID: 28586180
    [Abstract] [Full Text] [Related]

  • 5. The SwissSimilarity 2021 Web Tool: Novel Chemical Libraries and Additional Methods for an Enhanced Ligand-Based Virtual Screening Experience.
    Bragina ME, Daina A, Perez MAS, Michielin O, Zoete V.
    Int J Mol Sci; 2022 Jan 12; 23(2):. PubMed ID: 35054998
    [Abstract] [Full Text] [Related]

  • 6. Automated recycling of chemistry for virtual screening and library design.
    Vainio MJ, Kogej T, Raubacher F.
    J Chem Inf Model; 2012 Jul 23; 52(7):1777-86. PubMed ID: 22657574
    [Abstract] [Full Text] [Related]

  • 7. VSPrep: A KNIME Workflow for the Preparation of Molecular Databases for Virtual Screening.
    Gally JM, Bourg S, Fogha J, Do QT, Aci-Sèche S, Bonnet P.
    Curr Med Chem; 2020 Jul 23; 27(38):6480-6494. PubMed ID: 31242833
    [Abstract] [Full Text] [Related]

  • 8. Development of Ligand-based Big Data Deep Neural Network Models for Virtual Screening of Large Compound Libraries.
    Xiao T, Qi X, Chen Y, Jiang Y.
    Mol Inform; 2018 Nov 23; 37(11):e1800031. PubMed ID: 29882343
    [Abstract] [Full Text] [Related]

  • 9. The IMS Library: from IN-Stock to Virtual.
    Djikic-Stojsic T, Bret G, Blond G, Girard N, Le Guen C, Marsol C, Schmitt M, Schneider S, Bihel F, Bonnet D, Gulea M, Kellenberger E.
    ChemMedChem; 2024 Oct 16; 19(20):e202400381. PubMed ID: 39031900
    [Abstract] [Full Text] [Related]

  • 10. Chemical Structure Similarity Search for Ligand-based Virtual Screening: Methods and Computational Resources.
    Yan X, Liao C, Liu Z, Hagler AT, Gu Q, Xu J.
    Curr Drug Targets; 2016 Oct 16; 17(14):1580-1585. PubMed ID: 26521773
    [Abstract] [Full Text] [Related]

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  • 12. Design of a Fragment-Screening Library.
    Taylor A, Doak BC, Scanlon MJ.
    Methods Enzymol; 2018 Oct 16; 610():97-115. PubMed ID: 30390807
    [Abstract] [Full Text] [Related]

  • 13. Role of Open Source Tools and Resources in Virtual Screening for Drug Discovery.
    Karthikeyan M, Vyas R.
    Comb Chem High Throughput Screen; 2015 Oct 16; 18(6):528-43. PubMed ID: 26138575
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  • 16. Structure-Based Virtual Screening.
    Li Q, Shah S.
    Methods Mol Biol; 2017 Oct 16; 1558():111-124. PubMed ID: 28150235
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  • 18. Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity.
    Quintus F, Sperandio O, Grynberg J, Petitjean M, Tuffery P.
    BMC Bioinformatics; 2009 Aug 11; 10():245. PubMed ID: 19671127
    [Abstract] [Full Text] [Related]

  • 19. Quantum probability ranking principle for ligand-based virtual screening.
    Al-Dabbagh MM, Salim N, Himmat M, Ahmed A, Saeed F.
    J Comput Aided Mol Des; 2017 Apr 11; 31(4):365-378. PubMed ID: 28220440
    [Abstract] [Full Text] [Related]

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