BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

494 related articles for article (PubMed ID: 24881672)

  • 1. 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]  

  • 2. 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]  

  • 3. Exploring the Stability of Ligand Binding Modes to Proteins by Molecular Dynamics Simulations: A Cross-docking Study.
    Liu K; Kokubo H
    J Chem Inf Model; 2017 Oct; 57(10):2514-2522. PubMed ID: 28902511
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA.
    Greenidge PA; Kramer C; Mozziconacci JC; Sherman W
    J Chem Inf Model; 2014 Oct; 54(10):2697-717. PubMed ID: 25266271
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.
    Lam PC; Abagyan R; Totrov M
    J Comput Aided Mol Des; 2018 Jan; 32(1):187-198. PubMed ID: 28887659
    [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. Novel inhibitor discovery through virtual screening against multiple protein conformations generated via ligand-directed modeling: a maternal embryonic leucine zipper kinase example.
    Mahasenan KV; Li C
    J Chem Inf Model; 2012 May; 52(5):1345-55. PubMed ID: 22540736
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Nonlinear scoring functions for similarity-based ligand docking and binding affinity prediction.
    Brylinski M
    J Chem Inf Model; 2013 Nov; 53(11):3097-112. PubMed ID: 24171431
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach.
    Estrada T; Zhang B; Cicotti P; Armen RS; Taufer M
    Comput Biol Med; 2012 Jul; 42(7):758-71. PubMed ID: 22658682
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Ensemble learning from ensemble docking: revisiting the optimum ensemble size problem.
    Mohammadi S; Narimani Z; Ashouri M; Firouzi R; Karimi-Jafari MH
    Sci Rep; 2022 Jan; 12(1):410. PubMed ID: 35013496
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Profiling the structural determinants for the selectivity of representative factor-Xa and thrombin inhibitors using combined ligand-based and structure-based approaches.
    Bhunia SS; Roy KK; Saxena AK
    J Chem Inf Model; 2011 Aug; 51(8):1966-85. PubMed ID: 21761917
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?
    Evangelista Falcon W; Ellingson SR; Smith JC; Baudry J
    J Phys Chem B; 2019 Jun; 123(25):5189-5195. PubMed ID: 30695645
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. MM-GB/SA rescoring of docking poses in structure-based lead optimization.
    Guimarães CR; Cardozo M
    J Chem Inf Model; 2008 May; 48(5):958-70. PubMed ID: 18422307
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Molecular docking of balanol to dynamics snapshots of protein kinase A.
    Wong CF; Kua J; Zhang Y; Straatsma TP; McCammon JA
    Proteins; 2005 Dec; 61(4):850-8. PubMed ID: 16245317
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking.
    Huang SY; Zou X
    Proteins; 2007 Feb; 66(2):399-421. PubMed ID: 17096427
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Plasticity of the Binding Site of Renin: Optimized Selection of Protein Structures for Ensemble Docking.
    Strecker C; Meyer B
    J Chem Inf Model; 2018 May; 58(5):1121-1131. PubMed ID: 29683661
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.
    Cleves AE; Jain AN
    J Comput Aided Mol Des; 2015 Jun; 29(6):485-509. PubMed ID: 25940276
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 25.