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 *

102 related articles for article (PubMed ID: 10420978)

  • 1. Computational ligand design.
    Apostolakis J; Caflisch A
    Comb Chem High Throughput Screen; 1999 Apr; 2(2):91-104. PubMed ID: 10420978
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Mini-review: computational structure-based design of inhibitors that target protein surfaces.
    Zeng J
    Comb Chem High Throughput Screen; 2000 Oct; 3(5):355-62. PubMed ID: 11032953
    [TBL] [Abstract][Full Text] [Related]  

  • 3. The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes.
    Mortier J; Rakers C; Bermudez M; Murgueitio MS; Riniker S; Wolber G
    Drug Discov Today; 2015 Jun; 20(6):686-702. PubMed ID: 25615716
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Physics-based methods for studying protein-ligand interactions.
    Huang N; Jacobson MP
    Curr Opin Drug Discov Devel; 2007 May; 10(3):325-31. PubMed ID: 17554859
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Lead optimization via high-throughput molecular docking.
    Joseph-McCarthy D; Baber JC; Feyfant E; Thompson DC; Humblet C
    Curr Opin Drug Discov Devel; 2007 May; 10(3):264-74. PubMed ID: 17554852
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Investigating drug-target association and dissociation mechanisms using metadynamics-based algorithms.
    Cavalli A; Spitaleri A; Saladino G; Gervasio FL
    Acc Chem Res; 2015 Feb; 48(2):277-85. PubMed ID: 25496113
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Fragment informatics and computational fragment-based drug design: an overview and update.
    Sheng C; Zhang W
    Med Res Rev; 2013 May; 33(3):554-98. PubMed ID: 22430881
    [TBL] [Abstract][Full Text] [Related]  

  • 8. In vitro, in silico and integrated strategies for the estimation of plasma protein binding. A review.
    Lambrinidis G; Vallianatou T; Tsantili-Kakoulidou A
    Adv Drug Deliv Rev; 2015 Jun; 86():27-45. PubMed ID: 25819487
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Informatics and modeling challenges in fragment-based drug discovery.
    Hubbard RE; Chen I; Davis B
    Curr Opin Drug Discov Devel; 2007 May; 10(3):289-97. PubMed ID: 17554855
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Docking, virtual high throughput screening and in silico fragment-based drug design.
    Zoete V; Grosdidier A; Michielin O
    J Cell Mol Med; 2009 Feb; 13(2):238-48. PubMed ID: 19183238
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Prediction of drug binding affinities by comparative binding energy analysis.
    Ortiz AR; Pisabarro MT; Gago F; Wade RC
    J Med Chem; 1995 Jul; 38(14):2681-91. PubMed ID: 7629807
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: a steered molecular dynamics simulation route.
    Nicolini P; Frezzato D; Gellini C; Bizzarri M; Chelli R
    J Comput Chem; 2013 Jul; 34(18):1561-76. PubMed ID: 23620471
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps.
    Marrero-Ponce Y; Iyarreta-Veitía M; Montero-Torres A; Romero-Zaldivar C; Brandt CA; Avila PE; Kirchgatter K; Machado Y
    J Chem Inf Model; 2005; 45(4):1082-100. PubMed ID: 16045304
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Molecular modeling of hydration in drug design.
    Mancera RL
    Curr Opin Drug Discov Devel; 2007 May; 10(3):275-80. PubMed ID: 17554853
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ligand-based drug design methodologies in drug discovery process: an overview.
    Bacilieri M; Moro S
    Curr Drug Discov Technol; 2006 Sep; 3(3):155-65. PubMed ID: 17311561
    [TBL] [Abstract][Full Text] [Related]  

  • 16. In silico fragment-based drug discovery: setup and validation of a fragment-to-lead computational protocol using S4MPLE.
    Hoffer L; Renaud JP; Horvath D
    J Chem Inf Model; 2013 Apr; 53(4):836-51. PubMed ID: 23537132
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.
    Otsuka T; Okimoto N; Taiji M
    J Comput Chem; 2015 Nov; 36(30):2209-18. PubMed ID: 26400829
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Computational approaches to structure-based ligand design.
    Joseph-McCarthy D
    Pharmacol Ther; 1999 Nov; 84(2):179-91. PubMed ID: 10596905
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Machine learning in computational docking.
    Khamis MA; Gomaa W; Ahmed WF
    Artif Intell Med; 2015 Mar; 63(3):135-52. PubMed ID: 25724101
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Structure-based and multiple potential three-dimensional quantitative structure-activity relationship (SB-MP-3D-QSAR) for inhibitor design.
    Du QS; Gao J; Wei YT; Du LQ; Wang SQ; Huang RB
    J Chem Inf Model; 2012 Apr; 52(4):996-1004. PubMed ID: 22480344
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.