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Journal Abstract Search

277 related items for PubMed ID: 29594770

  • 21. Theoretical and practical considerations in virtual screening: a beaten field?
    Kontoyianni M, Madhav P, Suchanek E, Seibel W.
    Curr Med Chem; 2008; 15(2):107-16. PubMed ID: 18220766
    [Abstract] [Full Text] [Related]

  • 22. Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study.
    Kooistra AJ, Leurs R, de Esch IJ, de Graaf C.
    J Chem Inf Model; 2015 May 26; 55(5):1045-61. PubMed ID: 25848966
    [Abstract] [Full Text] [Related]

  • 23. Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment.
    Zhang X, Wong SE, Lightstone FC.
    J Chem Inf Model; 2014 Jan 27; 54(1):324-37. PubMed ID: 24358939
    [Abstract] [Full Text] [Related]

  • 24. FlexX-Scan: fast, structure-based virtual screening.
    Schellhammer I, Rarey M.
    Proteins; 2004 Nov 15; 57(3):504-17. PubMed ID: 15382244
    [Abstract] [Full Text] [Related]

  • 25. Managing protein flexibility in docking and its applications.
    B-Rao C, Subramanian J, Sharma SD.
    Drug Discov Today; 2009 Apr 15; 14(7-8):394-400. PubMed ID: 19185058
    [Abstract] [Full Text] [Related]

  • 26. Extended template-based modeling and evaluation method using consensus of binding mode of GPCRs for virtual screening.
    Sato M, Hirokawa T.
    J Chem Inf Model; 2014 Nov 24; 54(11):3153-61. PubMed ID: 25350693
    [Abstract] [Full Text] [Related]

  • 27. Practices in Molecular Docking and Structure-Based Virtual Screening.
    Dos Santos RN, Ferreira LG, Andricopulo AD.
    Methods Mol Biol; 2018 Nov 24; 1762():31-50. PubMed ID: 29594766
    [Abstract] [Full Text] [Related]

  • 28. AutoDock and AutoDockTools for Protein-Ligand Docking: Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1(BACE1) as a Case Study.
    El-Hachem N, Haibe-Kains B, Khalil A, Kobeissy FH, Nemer G.
    Methods Mol Biol; 2017 Nov 24; 1598():391-403. PubMed ID: 28508374
    [Abstract] [Full Text] [Related]

  • 29. Alpha sphere filter method: Application of pseudomolecular descriptors in virtual screening of 2D chemical structures.
    Muta H, Hirayama N.
    J Comput Chem; 2010 Aug 24; 31(11):2225-32. PubMed ID: 20340104
    [Abstract] [Full Text] [Related]

  • 30. Cross-docking benchmark for automated pose and ranking prediction of ligand binding.
    Wierbowski SD, Wingert BM, Zheng J, Camacho CJ.
    Protein Sci; 2020 Jan 24; 29(1):298-305. PubMed ID: 31721338
    [Abstract] [Full Text] [Related]

  • 31. All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening.
    Tran-Nguyen VK, Da Silva F, Bret G, Rognan D.
    J Chem Inf Model; 2019 Jan 28; 59(1):573-585. PubMed ID: 30563339
    [Abstract] [Full Text] [Related]

  • 32. Virtual screening in lead discovery and optimization.
    Jain AN.
    Curr Opin Drug Discov Devel; 2004 Jul 28; 7(4):396-403. PubMed ID: 15338948
    [Abstract] [Full Text] [Related]

  • 33. Analysis of structure-based virtual screening studies and characterization of identified active compounds.
    Ripphausen P, Stumpfe D, Bajorath J.
    Future Med Chem; 2012 Apr 28; 4(5):603-13. PubMed ID: 22458680
    [Abstract] [Full Text] [Related]

  • 34. LS-align: an atom-level, flexible ligand structural alignment algorithm for high-throughput virtual screening.
    Hu J, Liu Z, Yu DJ, Zhang Y.
    Bioinformatics; 2018 Jul 01; 34(13):2209-2218. PubMed ID: 29462237
    [Abstract] [Full Text] [Related]

  • 35. Function-specific virtual screening for GPCR ligands using a combined scoring method.
    Kooistra AJ, Vischer HF, McNaught-Flores D, Leurs R, de Esch IJ, de Graaf C.
    Sci Rep; 2016 Jun 24; 6():28288. PubMed ID: 27339552
    [Abstract] [Full Text] [Related]

  • 36. Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation.
    Sohraby F, Bagheri M, Aryapour H.
    Methods Mol Biol; 2019 Jun 24; 1903():23-43. PubMed ID: 30547434
    [Abstract] [Full Text] [Related]

  • 37. Stalis: A Computational Method for Template-Based Ab Initio Ligand Design.
    Lee HS, Im W.
    J Comput Chem; 2019 Jun 30; 40(17):1622-1632. PubMed ID: 30829435
    [Abstract] [Full Text] [Related]

  • 38. Structure-based virtual screening approach for discovery of covalently bound ligands.
    Toledo Warshaviak D, Golan G, Borrelli KW, Zhu K, Kalid O.
    J Chem Inf Model; 2014 Jul 28; 54(7):1941-50. PubMed ID: 24932913
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  • 39. Computation-based virtual screening for designing novel antimalarial drugs by targeting falcipain-III: a structure-based drug designing approach.
    Kesharwani RK, Singh DV, Misra K.
    J Vector Borne Dis; 2013 Jul 28; 50(2):93-102. PubMed ID: 23995310
    [Abstract] [Full Text] [Related]

  • 40. A pseudo-ligand approach to virtual screening.
    Schüller A, Fechner U, Renner S, Franke L, Weber L, Schneider G.
    Comb Chem High Throughput Screen; 2006 Jun 28; 9(5):359-64. PubMed ID: 16787149
    [Abstract] [Full Text] [Related]

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