These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

127 related articles for article (PubMed ID: 38319801)

  • 21. Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations.
    Lim NM; Osato M; Warren GL; Mobley DL
    J Chem Theory Comput; 2020 Apr; 16(4):2778-2794. PubMed ID: 32167763
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors.
    Martinez-Rosell G; Harvey MJ; De Fabritiis G
    J Chem Inf Model; 2018 Mar; 58(3):683-691. PubMed ID: 29481075
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Asp32 and Asp228 determine the selective inhibition of BACE1 as shown by docking and molecular dynamics simulations.
    Hernández-Rodríguez M; Correa-Basurto J; Gutiérrez A; Vitorica J; Rosales-Hernández MC
    Eur J Med Chem; 2016 Nov; 124():1142-1154. PubMed ID: 27639619
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.
    Di Pietro O; Juárez-Jiménez J; Muñoz-Torrero D; Laughton CA; Luque FJ
    PLoS One; 2017; 12(5):e0177683. PubMed ID: 28505196
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin.
    Jumde VR; Mondal M; Gierse RM; Unver MY; Magari F; van Lier RCW; Heine A; Klebe G; Hirsch AKH
    ChemMedChem; 2018 Nov; 13(21):2266-2270. PubMed ID: 30178575
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Thermodynamic mapping of the inhibitor site of the aspartic protease endothiapepsin.
    Gómez J; Freire E
    J Mol Biol; 1995 Sep; 252(3):337-50. PubMed ID: 7563055
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.
    Athanasiou C; Vasilakaki S; Dellis D; Cournia Z
    J Comput Aided Mol Des; 2018 Jan; 32(1):21-44. PubMed ID: 29119352
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors.
    Kuhnert M; Köster H; Bartholomäus R; Park AY; Shahim A; Heine A; Steuber H; Klebe G; Diederich WE
    Angew Chem Int Ed Engl; 2015 Feb; 54(9):2849-53. PubMed ID: 25630461
    [TBL] [Abstract][Full Text] [Related]  

  • 29. The rise of molecular simulations in fragment-based drug design (FBDD): an overview.
    Bissaro M; Sturlese M; Moro S
    Drug Discov Today; 2020 Sep; 25(9):1693-1701. PubMed ID: 32592867
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site.
    Bjelic S; Aqvist J
    Biochemistry; 2004 Nov; 43(46):14521-8. PubMed ID: 15544322
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Experiences in fragment-based drug discovery.
    Murray CW; Verdonk ML; Rees DC
    Trends Pharmacol Sci; 2012 May; 33(5):224-32. PubMed ID: 22459076
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Ligand retargeting by binding site analogy.
    Wiedmer L; Schärer C; Spiliotopoulos D; Hürzeler M; Śledź P; Caflisch A
    Eur J Med Chem; 2019 Aug; 175():107-113. PubMed ID: 31077996
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Structural and thermodynamic characteristics of the exosite binding pocket on the human BACE1: a molecular modeling approach.
    Gutierrez LJ; Enriz RD; Baldoni HA
    J Phys Chem A; 2010 Sep; 114(37):10261-9. PubMed ID: 20806954
    [TBL] [Abstract][Full Text] [Related]  

  • 34. General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes.
    Yu HS; Modugula K; Ichihara O; Kramschuster K; Keng S; Abel R; Wang L
    J Chem Theory Comput; 2021 Jan; 17(1):450-462. PubMed ID: 33372778
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor.
    Chen D; Ranganathan A; IJzerman AP; Siegal G; Carlsson J
    J Chem Inf Model; 2013 Oct; 53(10):2701-14. PubMed ID: 23971943
    [TBL] [Abstract][Full Text] [Related]  

  • 36. The impact of simulation time in predicting binding free energies using end-point approaches.
    Sokouti B; Dastmalchi S; Hamzeh-Mivehroud M
    J Bioinform Comput Biol; 2022 Oct; 20(5):2250024. PubMed ID: 36350600
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.
    Cournia Z; Allen B; Sherman W
    J Chem Inf Model; 2017 Dec; 57(12):2911-2937. PubMed ID: 29243483
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study.
    Schiebel J; Radeva N; Krimmer SG; Wang X; Stieler M; Ehrmann FR; Fu K; Metz A; Huschmann FU; Weiss MS; Mueller U; Heine A; Klebe G
    ACS Chem Biol; 2016 Jun; 11(6):1693-701. PubMed ID: 27028906
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases.
    Cascella M; Micheletti C; Rothlisberger U; Carloni P
    J Am Chem Soc; 2005 Mar; 127(11):3734-42. PubMed ID: 15771507
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Refining evERdock: Improved selection of good protein-protein complex models achieved by MD optimization and use of multiple conformations.
    Shinobu A; Takemura K; Matubayasi N; Kitao A
    J Chem Phys; 2018 Nov; 149(19):195101. PubMed ID: 30466278
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.