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 *

144 related articles for article (PubMed ID: 12188020)

  • 1. Can we separate active from inactive conformations?
    Diller DJ; Merz KM
    J Comput Aided Mol Des; 2002 Feb; 16(2):105-12. PubMed ID: 12188020
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A comparison between 2D and 3D descriptors in QSAR modeling based on bio-active conformations.
    Bahia MS; Kaspi O; Touitou M; Binayev I; Dhail S; Spiegel J; Khazanov N; Yosipof A; Senderowitz H
    Mol Inform; 2023 Apr; 42(4):e2200186. PubMed ID: 36617991
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 3D descriptors calculation and conformational search to investigate potential bioactive conformations, with application in 3D-QSAR and virtual screening in drug design.
    da Silva CHTP; Taft CA
    J Biomol Struct Dyn; 2017 Oct; 35(13):2966-2974. PubMed ID: 27739336
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Range and sensitivity as descriptors of molecular property spaces in dynamic QSAR analyses.
    Vistoli G; Pedretti A; Villa L; Testa B
    J Med Chem; 2005 Jul; 48(15):4947-52. PubMed ID: 16033273
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Development of a chirality-sensitive flexibility descriptor for 3+3D-QSAR.
    Dervarics M; Otvös F; Martinek TA
    J Chem Inf Model; 2006; 46(3):1431-8. PubMed ID: 16711763
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.
    Cappel D; Dixon SL; Sherman W; Duan J
    J Comput Aided Mol Des; 2015 Feb; 29(2):165-82. PubMed ID: 25408244
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Stepwise development of structure-activity relationship of diverse PARP-1 inhibitors through comparative and validated in silico modeling techniques and molecular dynamics simulation.
    Halder AK; Saha A; Saha KD; Jha T
    J Biomol Struct Dyn; 2015; 33(8):1756-79. PubMed ID: 25350685
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories.
    Ash J; Fourches D
    J Chem Inf Model; 2017 Jun; 57(6):1286-1299. PubMed ID: 28471171
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Conformational sampling of bioactive molecules: a comparative study.
    Agrafiotis DK; Gibbs AC; Zhu F; Izrailev S; Martin E
    J Chem Inf Model; 2007; 47(3):1067-86. PubMed ID: 17411028
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Ligand- and structure-based in silico studies to identify kinesin spindle protein (KSP) inhibitors as potential anticancer agents.
    Balakumar C; Ramesh M; Tham CL; Khathi SP; Kozielski F; Srinivasulu C; Hampannavar GA; Sayyad N; Soliman ME; Karpoormath R
    J Biomol Struct Dyn; 2018 Nov; 36(14):3687-3704. PubMed ID: 29064326
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Conformational energy penalties of protein-bound ligands.
    Boström J; Norrby PO; Liljefors T
    J Comput Aided Mol Des; 1998 Jul; 12(4):383-96. PubMed ID: 9777496
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ligand-based prediction of active conformation by 3D-QSAR flexibility descriptors and their application in 3+3D-QSAR models.
    Martinek TA; Otvös F; Dervarics M; Tóth G; Fülöp F
    J Med Chem; 2005 May; 48(9):3239-50. PubMed ID: 15857130
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors.
    Renner S; Schwab CH; Gasteiger J; Schneider G
    J Chem Inf Model; 2006; 46(6):2324-32. PubMed ID: 17125176
    [TBL] [Abstract][Full Text] [Related]  

  • 14. The 3D-QSAR study of 110 diverse, dual binding, acetylcholinesterase inhibitors based on alignment independent descriptors (GRIND-2). The effects of conformation on predictive power and interpretability of the models.
    Vitorović-Todorović MD; Cvijetić IN; Juranić IO; Drakulić BJ
    J Mol Graph Model; 2012 Sep; 38():194-210. PubMed ID: 23073222
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Generation of ligand conformations in continuum solvent consistent with protein active site topology: application to thrombin.
    Greenidge PA; Mérette SA; Beck R; Dodson G; Goodwin CA; Scully MF; Spencer J; Weiser J; Deadman JJ
    J Med Chem; 2003 Apr; 46(8):1293-305. PubMed ID: 12672230
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Targacept active conformation search: a new method for predicting the conformation of a ligand bound to its protein target.
    Klucik J; Xiao YD; Hammond PS; Harris R; Schmitt JD
    J Med Chem; 2004 Dec; 47(27):6831-9. PubMed ID: 15615532
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Novel method for the evaluation of 3D conformation generators.
    Takagi T; Amano M; Tomimoto M
    J Chem Inf Model; 2009 Jun; 49(6):1377-88. PubMed ID: 19435329
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Improving conformational searches by geometric screening.
    Zhang M; White RA; Wang L; Goldman R; Kavraki L; Hassett B
    Bioinformatics; 2005 Mar; 21(5):624-30. PubMed ID: 15479715
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Flexible ligand docking using conformational ensembles.
    Lorber DM; Shoichet BK
    Protein Sci; 1998 Apr; 7(4):938-50. PubMed ID: 9568900
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Predicting bioactive conformations and binding modes of macrocycles.
    Anighoro A; de la Vega de León A; Bajorath J
    J Comput Aided Mol Des; 2016 Oct; 30(10):841-849. PubMed ID: 27655412
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.