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Journal Abstract Search

400 related items for PubMed ID: 29594766

  • 1. Practices in Molecular Docking and Structure-Based Virtual Screening.
    Dos Santos RN, Ferreira LG, Andricopulo AD.
    Methods Mol Biol; 2018; 1762():31-50. PubMed ID: 29594766
    [Abstract] [Full Text] [Related]

  • 2. Structure-Based Virtual Screening.
    Li Q, Shah S.
    Methods Mol Biol; 2017; 1558():111-124. PubMed ID: 28150235
    [Abstract] [Full Text] [Related]

  • 3. Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations.
    Liu YY, Feng XY, Jia WQ, Jing Z, Xu WR, Cheng XC.
    Comput Biol Chem; 2019 Feb; 78():190-204. PubMed ID: 30557817
    [Abstract] [Full Text] [Related]

  • 4. Virtual High-Throughput Screening for Matrix Metalloproteinase Inhibitors.
    Choi JY, Fuerst R.
    Methods Mol Biol; 2017 Feb; 1579():259-271. PubMed ID: 28299742
    [Abstract] [Full Text] [Related]

  • 5. Identification of Novel PI3Kδ Selective Inhibitors by SVM-Based Multistage Virtual Screening and Molecular Dynamics Simulations.
    Liang JW, Wang S, Wang MY, Li SL, Li WQ, Meng FH.
    Int J Mol Sci; 2019 Nov 28; 20(23):. PubMed ID: 31795217
    [Abstract] [Full Text] [Related]

  • 6. Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.
    Kadukova M, Grudinin S.
    J Comput Aided Mol Des; 2018 Jan 28; 32(1):151-162. PubMed ID: 28913782
    [Abstract] [Full Text] [Related]

  • 7. Molecular dynamics to enhance structure-based virtual screening on cathepsin B.
    Ogrizek M, Turk S, Lešnik S, Sosič I, Hodošček M, Mirković B, Kos J, Janežič D, Gobec S, Konc J.
    J Comput Aided Mol Des; 2015 Aug 28; 29(8):707-12. PubMed ID: 25947277
    [Abstract] [Full Text] [Related]

  • 8. Computational protein-ligand docking and virtual drug screening with the AutoDock suite.
    Forli S, Huey R, Pique ME, Sanner MF, Goodsell DS, Olson AJ.
    Nat Protoc; 2016 May 28; 11(5):905-19. PubMed ID: 27077332
    [Abstract] [Full Text] [Related]

  • 9. Structure-Based Virtual Screening of Commercially Available Compound Libraries.
    Kireev D.
    Methods Mol Biol; 2016 May 28; 1439():65-76. PubMed ID: 27316988
    [Abstract] [Full Text] [Related]

  • 10. DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.
    Cuzzolin A, Sturlese M, Malvacio I, Ciancetta A, Moro S.
    Molecules; 2015 May 29; 20(6):9977-93. PubMed ID: 26035098
    [Abstract] [Full Text] [Related]

  • 11. Structure-based computational approaches for small-molecule modulation of protein-protein interactions.
    Xu D, Wang B, Meroueh SO.
    Methods Mol Biol; 2015 May 29; 1278():77-92. PubMed ID: 25859944
    [Abstract] [Full Text] [Related]

  • 12. From Protein Structure to Small-Molecules: Recent Advances and Applications to Fragment-Based Drug Discovery.
    Ferreira LG, Andricopulo AD.
    Curr Top Med Chem; 2017 May 29; 17(20):2260-2270. PubMed ID: 28240184
    [Abstract] [Full Text] [Related]

  • 13. Counting on Fragment Based Drug Design Approach for Drug Discovery.
    Kashyap A, Singh PK, Silakari O.
    Curr Top Med Chem; 2018 May 29; 18(27):2284-2293. PubMed ID: 30499406
    [Abstract] [Full Text] [Related]

  • 14. In silico fragment-based drug design with SEED.
    Marchand JR, Caflisch A.
    Eur J Med Chem; 2018 Aug 05; 156():907-917. PubMed ID: 30064119
    [Abstract] [Full Text] [Related]

  • 15. Combined strategies in structure-based virtual screening.
    Wang Z, Sun H, Shen C, Hu X, Gao J, Li D, Cao D, Hou T.
    Phys Chem Chem Phys; 2020 Feb 14; 22(6):3149-3159. PubMed ID: 31995074
    [Abstract] [Full Text] [Related]

  • 16. An artificial intelligence accelerated virtual screening platform for drug discovery.
    Zhou G, Rusnac DV, Park H, Canzani D, Nguyen HM, Stewart L, Bush MF, Nguyen PT, Wulff H, Yarov-Yarovoy V, Zheng N, DiMaio F.
    Nat Commun; 2024 Sep 05; 15(1):7761. PubMed ID: 39237523
    [Abstract] [Full Text] [Related]

  • 17. Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design.
    Morency LP, Gaudreault F, Najmanovich R.
    Methods Mol Biol; 2018 Sep 05; 1762():367-388. PubMed ID: 29594781
    [Abstract] [Full Text] [Related]

  • 18. From heptahelical bundle to hits from the Haystack: structure-based virtual screening for GPCR ligands.
    Kooistra AJ, Roumen L, Leurs R, de Esch IJ, de Graaf C.
    Methods Enzymol; 2013 Sep 05; 522():279-336. PubMed ID: 23374191
    [Abstract] [Full Text] [Related]

  • 19. Panel docking of small-molecule libraries - Prospects to improve efficiency of lead compound discovery.
    Sarnpitak P, Mujumdar P, Taylor P, Cross M, Coster MJ, Gorse AD, Krasavin M, Hofmann A.
    Biotechnol Adv; 2015 Nov 01; 33(6 Pt 1):941-7. PubMed ID: 26025037
    [Abstract] [Full Text] [Related]

  • 20. Reliability of AlphaFold2 Models in Virtual Drug Screening: A Focus on Selected Class A GPCRs.
    Alhumaid NK, Tawfik EA.
    Int J Mol Sci; 2024 Sep 21; 25(18):. PubMed ID: 39337622
    [Abstract] [Full Text] [Related]

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