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 *

681 related articles for article (PubMed ID: 25625324)

  • 41. Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10.
    Li Z; Huang Y; Wu Y; Chen J; Wu D; Zhan CG; Luo HB
    J Med Chem; 2019 Feb; 62(4):2099-2111. PubMed ID: 30689375
    [TBL] [Abstract][Full Text] [Related]  

  • 42. Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.
    van Lipzig MM; ter Laak AM; Jongejan A; Vermeulen NP; Wamelink M; Geerke D; Meerman JH
    J Med Chem; 2004 Feb; 47(4):1018-30. PubMed ID: 14761204
    [TBL] [Abstract][Full Text] [Related]  

  • 43. Dynamic ligand design and combinatorial optimization: designing inhibitors to endothiapepsin.
    Stultz CM; Karplus M
    Proteins; 2000 Aug; 40(2):258-89. PubMed ID: 10842341
    [TBL] [Abstract][Full Text] [Related]  

  • 44. Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.
    Fox SJ; Dziedzic J; Fox T; Tautermann CS; Skylaris CK
    Proteins; 2014 Dec; 82(12):3335-46. PubMed ID: 25212393
    [TBL] [Abstract][Full Text] [Related]  

  • 45. Molecular recognition of RNA: challenges for modelling interactions and plasticity.
    Fulle S; Gohlke H
    J Mol Recognit; 2010; 23(2):220-31. PubMed ID: 19941322
    [TBL] [Abstract][Full Text] [Related]  

  • 46. An all atom energy based computational protocol for predicting binding affinities of protein-ligand complexes.
    Jain T; Jayaram B
    FEBS Lett; 2005 Dec; 579(29):6659-66. PubMed ID: 16307743
    [TBL] [Abstract][Full Text] [Related]  

  • 47. Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety.
    Meanwell NA
    Chem Res Toxicol; 2011 Sep; 24(9):1420-56. PubMed ID: 21790149
    [TBL] [Abstract][Full Text] [Related]  

  • 48. Computational Approaches to the Chemical Equilibrium Constant in Protein-ligand Binding.
    Montalvo-Acosta JJ; Cecchini M
    Mol Inform; 2016 Dec; 35(11-12):555-567. PubMed ID: 27554325
    [TBL] [Abstract][Full Text] [Related]  

  • 49. 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; 54(1):324-37. PubMed ID: 24358939
    [TBL] [Abstract][Full Text] [Related]  

  • 50. RosettaLigand docking with full ligand and receptor flexibility.
    Davis IW; Baker D
    J Mol Biol; 2009 Jan; 385(2):381-92. PubMed ID: 19041878
    [TBL] [Abstract][Full Text] [Related]  

  • 51. Ab initio prediction of protein-ligand binding structures by replica-exchange umbrella sampling simulations.
    Kokubo H; Tanaka T; Okamoto Y
    J Comput Chem; 2011 Oct; 32(13):2810-21. PubMed ID: 21710634
    [TBL] [Abstract][Full Text] [Related]  

  • 52. Lead finder: an approach to improve accuracy of protein-ligand docking, binding energy estimation, and virtual screening.
    Stroganov OV; Novikov FN; Stroylov VS; Kulkov V; Chilov GG
    J Chem Inf Model; 2008 Dec; 48(12):2371-85. PubMed ID: 19007114
    [TBL] [Abstract][Full Text] [Related]  

  • 53. Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins.
    Hetényi C; Paragi G; Maran U; Timár Z; Karelson M; Penke B
    J Am Chem Soc; 2006 Feb; 128(4):1233-9. PubMed ID: 16433540
    [TBL] [Abstract][Full Text] [Related]  

  • 54. Advances in the prediction of protein-peptide binding affinities: implications for peptide-based drug discovery.
    Audie J; Swanson J
    Chem Biol Drug Des; 2013 Jan; 81(1):50-60. PubMed ID: 23066895
    [TBL] [Abstract][Full Text] [Related]  

  • 55. Free energies of ligand binding for structurally diverse compounds.
    Oostenbrink C; van Gunsteren WF
    Proc Natl Acad Sci U S A; 2005 May; 102(19):6750-4. PubMed ID: 15767587
    [TBL] [Abstract][Full Text] [Related]  

  • 56. A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations.
    Abel R; Wang L; Mobley DL; Friesner RA
    Curr Top Med Chem; 2017; 17(23):2577-2585. PubMed ID: 28413950
    [TBL] [Abstract][Full Text] [Related]  

  • 57. Protein binding site analysis for drug discovery using a computational fragment-based method.
    Ludington JL
    Methods Mol Biol; 2015; 1289():145-54. PubMed ID: 25709039
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Direct calculation of the binding free energies of FKBP ligands.
    Fujitani H; Tanida Y; Ito M; Jayachandran G; Snow CD; Shirts MR; Sorin EJ; Pande VS
    J Chem Phys; 2005 Aug; 123(8):084108. PubMed ID: 16164283
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Protein-ligand docking using mutually orthogonal Latin squares (MOLSDOCK).
    Viji SN; Prasad PA; Gautham N
    J Chem Inf Model; 2009 Dec; 49(12):2687-94. PubMed ID: 19968302
    [TBL] [Abstract][Full Text] [Related]  

  • 60. Nanopore-Based Sensors for Ligand-Receptor Lead Optimization.
    Luan B; Huynh T; Zhou R
    J Phys Chem Lett; 2015 Feb; 6(3):331-7. PubMed ID: 26261942
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 35.