BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

384 related articles for article (PubMed ID: 18651695)

  • 1. Integrating structure- and ligand-based virtual screening: comparison of individual, parallel, and fused molecular docking and similarity search calculations on multiple targets.
    Tan L; Geppert H; Sisay MT; Gütschow M; Bajorath J
    ChemMedChem; 2008 Oct; 3(10):1566-71. PubMed ID: 18651695
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors.
    Krüger DM; Evers A
    ChemMedChem; 2010 Jan; 5(1):148-58. PubMed ID: 19908272
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Design and evaluation of a novel class-directed 2D fingerprint to search for structurally diverse active compounds.
    Eckert H; Bajorath J
    J Chem Inf Model; 2006; 46(6):2515-26. PubMed ID: 17125192
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Similarity search profiles as a diagnostic tool for the analysis of virtual screening calculations.
    Xue L; Godden JW; Stahura FL; Bajorath J
    J Chem Inf Comput Sci; 2004; 44(4):1275-81. PubMed ID: 15272835
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Comparison of 2D fingerprint methods for multiple-template similarity searching on compound activity classes of increasing structural diversity.
    Tovar A; Eckert H; Bajorath J
    ChemMedChem; 2007 Feb; 2(2):208-17. PubMed ID: 17143917
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Random reduction in fingerprint bit density improves compound recall in search calculations using complex reference molecules.
    Wang Y; Geppert H; Bajorath J
    Chem Biol Drug Des; 2008 Jun; 71(6):511-7. PubMed ID: 18466274
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Bit silencing in fingerprints enables the derivation of compound class-directed similarity metrics.
    Wang Y; Bajorath J
    J Chem Inf Model; 2008 Sep; 48(9):1754-9. PubMed ID: 18698839
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Comparison of topological, shape, and docking methods in virtual screening.
    McGaughey GB; Sheridan RP; Bayly CI; Culberson JC; Kreatsoulas C; Lindsley S; Maiorov V; Truchon JF; Cornell WD
    J Chem Inf Model; 2007; 47(4):1504-19. PubMed ID: 17591764
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Similarity metrics for ligands reflecting the similarity of the target proteins.
    Schuffenhauer A; Floersheim P; Acklin P; Jacoby E
    J Chem Inf Comput Sci; 2003; 43(2):391-405. PubMed ID: 12653501
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Shannon entropy-based fingerprint similarity search strategy.
    Wang Y; Geppert H; Bajorath J
    J Chem Inf Model; 2009 Jul; 49(7):1687-91. PubMed ID: 19583222
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Improving VEGFR-2 docking-based screening by pharmacophore postfiltering and similarity search postprocessing.
    Planesas JM; Claramunt RM; Teixidó J; Borrell JI; Pérez-Nueno VI
    J Chem Inf Model; 2011 Apr; 51(4):777-87. PubMed ID: 21417262
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Introduction of a generally applicable method to estimate retrieval of active molecules for similarity searching using fingerprints.
    Vogt M; Bajorath J
    ChemMedChem; 2007 Sep; 2(9):1311-20. PubMed ID: 17562536
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Utilizing target-ligand interaction information in fingerprint searching for ligands of related targets.
    Tan L; Bajorath J
    Chem Biol Drug Des; 2009 Jul; 74(1):25-32. PubMed ID: 19519741
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches.
    Eckert H; Bajorath J
    Drug Discov Today; 2007 Mar; 12(5-6):225-33. PubMed ID: 17331887
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Virtual screening and bioassay study of novel inhibitors for dengue virus mRNA cap (nucleoside-2'O)-methyltransferase.
    Luzhkov VB; Selisko B; Nordqvist A; Peyrane F; Decroly E; Alvarez K; Karlen A; Canard B; Qvist J
    Bioorg Med Chem; 2007 Dec; 15(24):7795-802. PubMed ID: 17888664
    [TBL] [Abstract][Full Text] [Related]  

  • 16. How do 2D fingerprints detect structurally diverse active compounds? Revealing compound subset-specific fingerprint features through systematic selection.
    Heikamp K; Bajorath J
    J Chem Inf Model; 2011 Sep; 51(9):2254-65. PubMed ID: 21793563
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Analysis of a high-throughput screening data set using potency-scaled molecular similarity algorithms.
    Vogt I; Bajorath J
    J Chem Inf Model; 2007; 47(2):367-75. PubMed ID: 17300172
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Molecular similarity concepts and search calculations.
    Auer J; Bajorath J
    Methods Mol Biol; 2008; 453():327-47. PubMed ID: 18712312
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Large-scale similarity search profiling of ChEMBL compound data sets.
    Heikamp K; Bajorath J
    J Chem Inf Model; 2011 Aug; 51(8):1831-9. PubMed ID: 21728295
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A comprehensive docking study on the selectivity of binding of aromatic compounds to proteins.
    Hetényi C; Maran U; Karelson M
    J Chem Inf Comput Sci; 2003; 43(5):1576-83. PubMed ID: 14502492
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 20.