BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

110 related articles for article (PubMed ID: 22278964)

  • 1. Computation of the binding affinities of catechol-O-methyltransferase inhibitors: multisubstate relative free energy calculations.
    Palma PN; Bonifácio MJ; Loureiro AI; Soares-da-Silva P
    J Comput Chem; 2012 Apr; 33(9):970-86. PubMed ID: 22278964
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparative study of ortho- and meta-nitrated inhibitors of catechol-O-methyltransferase: interactions with the active site and regioselectivity of O-methylation.
    Palma PN; Rodrigues ML; Archer M; Bonifácio MJ; Loureiro AI; Learmonth DA; Carrondo MA; Soares-da-Silva P
    Mol Pharmacol; 2006 Jul; 70(1):143-53. PubMed ID: 16618795
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Glycogen phosphorylase inhibitors: a free energy perturbation analysis of glucopyranose spirohydantoin analogues.
    Archontis G; Watson KA; Xie Q; Andreou G; Chrysina ED; Zographos SE; Oikonomakos NG; Karplus M
    Proteins; 2005 Dec; 61(4):984-98. PubMed ID: 16245298
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Crystal structures of rat catechol-O-methyltransferase complexed with coumarine-based inhibitor.
    Tsuji E; Okazaki K; Takeda K
    Biochem Biophys Res Commun; 2009 Jan; 378(3):494-7. PubMed ID: 19056347
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Molecular recognition at the active site of catechol-O-methyltransferase (COMT): adenine replacements in bisubstrate inhibitors.
    Ellermann M; Paulini R; Jakob-Roetne R; Lerner C; Borroni E; Roth D; Ehler A; Schweizer WB; Schlatter D; Rudolph MG; Diederich F
    Chemistry; 2011 May; 17(23):6369-81. PubMed ID: 21538606
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase.
    Archontis G; Simonson T; Karplus M
    J Mol Biol; 2001 Feb; 306(2):307-27. PubMed ID: 11237602
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.
    Roca M; Martí S; Andrés J; Moliner V; Tuñón I; Bertrán J; Williams IH
    J Am Chem Soc; 2003 Jun; 125(25):7726-37. PubMed ID: 12812514
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease.
    Sham YY; Chu ZT; Tao H; Warshel A
    Proteins; 2000 Jun; 39(4):393-407. PubMed ID: 10813821
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Protein-ligand binding free energy calculation by the Smooth Reaction Path Generation (SRPG) Method.
    Fukunishi Y; Mitomo D; Nakamura H
    J Chem Inf Model; 2009 Aug; 49(8):1944-51. PubMed ID: 19807195
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Bioanalytical chromatographic methods for the determination of catechol-O-methyltransferase inhibitors in rodents and human samples: a review.
    Gonçalves D; Alves G; Soares-da-Silva P; Falcão A
    Anal Chim Acta; 2012 Jan; 710():17-32. PubMed ID: 22123108
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM; Degliesposti G; Sgobba M; Rastelli G
    Bioorg Med Chem; 2007 Dec; 15(24):7865-77. PubMed ID: 17870536
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Quantitative structure-activity relationships of 1,3,4-thiadiazol-2(3H)-ones and 1,3,4-oxadiazol-2(3H)-ones as human protoporphyrinogen oxidase inhibitors.
    Zuo Y; Yang SG; Jiang LL; Hao GF; Wang ZF; Wu QY; Xi Z; Yang GF
    Bioorg Med Chem; 2012 Jan; 20(1):296-304. PubMed ID: 22130420
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies.
    Woods CJ; Malaisree M; Hannongbua S; Mulholland AJ
    J Chem Phys; 2011 Feb; 134(5):054114. PubMed ID: 21303099
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Discovery of a long-acting, peripherally selective inhibitor of catechol-O-methyltransferase.
    Kiss LE; Ferreira HS; Torrão L; Bonifácio MJ; Palma PN; Soares-da-Silva P; Learmonth DA
    J Med Chem; 2010 Apr; 53(8):3396-411. PubMed ID: 20334432
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Bisubstrate inhibitors of catechol O-methyltransferase (COMT): the crucial role of the ribose structural unit for inhibitor binding affinity.
    Paulini R; Trindler C; Lerner C; Brändli L; Schweizer WB; Jakob-Roetne R; Zürcher G; Borroni E; Diederich F
    ChemMedChem; 2006 Mar; 1(3):340-57. PubMed ID: 16892369
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benzotropolone inhibitors of estradiol methylation: kinetics and in silico modeling studies.
    Lambert JD; Chen D; Wang CY; Ai N; Sang S; Ho CT; Welsh WJ; Yang CS
    Bioorg Med Chem; 2005 Apr; 13(7):2501-7. PubMed ID: 15755652
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics.
    Jayachandran G; Shirts MR; Park S; Pande VS
    J Chem Phys; 2006 Aug; 125(8):084901. PubMed ID: 16965051
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Inclusion of ionization states of ligands in affinity calculations.
    Donnini S; Villa A; Groenhof G; Mark AE; Wierenga RK; Juffer AH
    Proteins; 2009 Jul; 76(1):138-50. PubMed ID: 19089986
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors.
    Riniker S; Christ CD; Hansen N; Mark AE; Nair PC; van Gunsteren WF
    J Chem Phys; 2011 Jul; 135(2):024105. PubMed ID: 21766923
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Microplate screening assay to identify inhibitors of human catechol-O-methyltransferase.
    Kurkela M; Siiskonen A; Finel M; Tammela P; Taskinen J; Vuorela P
    Anal Biochem; 2004 Aug; 331(1):198-200. PubMed ID: 15246016
    [No Abstract]   [Full Text] [Related]  

    [Next]    [New Search]
    of 6.