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 *

134 related articles for article (PubMed ID: 26599419)

  • 1. Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.
    Moroy G; Sperandio O; Rielland S; Khemka S; Druart K; Goyal D; Perahia D; Miteva MA
    Future Med Chem; 2015; 7(17):2317-31. PubMed ID: 26599419
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Exploring protein flexibility: incorporating structural ensembles from crystal structures and simulation into virtual screening protocols.
    Osguthorpe DJ; Sherman W; Hagler AT
    J Phys Chem B; 2012 Jun; 116(23):6952-9. PubMed ID: 22424156
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Ensemble-based docking using biased molecular dynamics.
    Campbell AJ; Lamb ML; Joseph-McCarthy D
    J Chem Inf Model; 2014 Jul; 54(7):2127-38. PubMed ID: 24881672
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility.
    Tian S; Sun H; Pan P; Li D; Zhen X; Li Y; Hou T
    J Chem Inf Model; 2014 Oct; 54(10):2664-79. PubMed ID: 25233367
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering.
    Osguthorpe DJ; Sherman W; Hagler AT
    Chem Biol Drug Des; 2012 Aug; 80(2):182-93. PubMed ID: 22515569
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The impact of molecular dynamics sampling on the performance of virtual screening against GPCRs.
    Tarcsay A; Paragi G; Vass M; Jójárt B; Bogár F; Keserű GM
    J Chem Inf Model; 2013 Nov; 53(11):2990-9. PubMed ID: 24116387
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.
    Bastos Lda C; de Souza FR; Guimarães AP; Sirouspour M; Cuya Guizado TR; Forgione P; Ramalho TC; França TC
    J Biomol Struct Dyn; 2016 Oct; 34(10):2184-98. PubMed ID: 26494420
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach.
    Araki M; Iwata H; Ma B; Fujita A; Terayama K; Sagae Y; Ono F; Tsuda K; Kamiya N; Okuno Y
    J Comput Chem; 2018 Dec; 39(32):2679-2689. PubMed ID: 30515903
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA.
    Rastelli G; Del Rio A; Degliesposti G; Sgobba M
    J Comput Chem; 2010 Mar; 31(4):797-810. PubMed ID: 19569205
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Incorporating dynamics in E. coli dihydrofolate reductase enhances structure-based drug discovery.
    Lerner MG; Bowman AL; Carlson HA
    J Chem Inf Model; 2007; 47(6):2358-65. PubMed ID: 17877338
    [TBL] [Abstract][Full Text] [Related]  

  • 11. How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis.
    Sperandio O; Mouawad L; Pinto E; Villoutreix BO; Perahia D; Miteva MA
    Eur Biophys J; 2010 Aug; 39(9):1365-72. PubMed ID: 20237920
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Integrating ligand-based and protein-centric virtual screening of kinase inhibitors using ensembles of multiple protein kinase genes and conformations.
    Dixit A; Verkhivker GM
    J Chem Inf Model; 2012 Oct; 52(10):2501-15. PubMed ID: 22992037
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Scoring ensembles of docked protein:ligand interactions for virtual lead optimization.
    Paulsen JL; Anderson AC
    J Chem Inf Model; 2009 Dec; 49(12):2813-9. PubMed ID: 19950979
    [TBL] [Abstract][Full Text] [Related]  

  • 14. FlexE: efficient molecular docking considering protein structure variations.
    Claussen H; Buning C; Rarey M; Lengauer T
    J Mol Biol; 2001 Apr; 308(2):377-95. PubMed ID: 11327774
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors.
    Tripathi SK; Muttineni R; Singh SK
    J Theor Biol; 2013 Oct; 334():87-100. PubMed ID: 23727278
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Homology modeling of dihydrofolate reductase from T. gondii bonded to antagonists: molecular docking and molecular dynamics simulations.
    Pacheco Homem D; Flores R; Tosqui P; de Castro Rozada T; Abicht Basso E; Gasparotto A; Augusto Vicente Seixas F
    Mol Biosyst; 2013 Jun; 9(6):1308-15. PubMed ID: 23450239
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Towards in silico lead optimization: scores from ensembles of protein/ligand conformations reliably correlate with biological activity.
    Popov VM; Yee WA; Anderson AC
    Proteins; 2007 Feb; 66(2):375-87. PubMed ID: 17078091
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Molecular simulation studies on the binding selectivity of 2-anilino-4-(thiazol-5-yl)-pyrimidines in complexes with CDK2 and CDK7.
    Chohan TA; Qian HY; Pan YL; Chen JZ
    Mol Biosyst; 2016 Jan; 12(1):145-61. PubMed ID: 26565382
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations.
    Uehara S; Tanaka S
    J Chem Inf Model; 2017 Apr; 57(4):742-756. PubMed ID: 28388074
    [TBL] [Abstract][Full Text] [Related]  

  • 20. New scoring functions for virtual screening from molecular dynamics simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2.
    Ferrara P; Curioni A; Vangrevelinghe E; Meyer T; Mordasini T; Andreoni W; Acklin P; Jacoby E
    J Chem Inf Model; 2006; 46(1):254-63. PubMed ID: 16426061
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.