BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

409 related articles for article (PubMed ID: 17143917)

  • 1. 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]  

  • 2. 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]  

  • 3. Reduction and recombination of fingerprints of different design increase compound recall and the structural diversity of hits.
    Nisius B; Bajorath J
    Chem Biol Drug Des; 2010 Feb; 75(2):152-60. PubMed ID: 20028390
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. "Bayes affinity fingerprints" improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?
    Bender A; Jenkins JL; Glick M; Deng Z; Nettles JH; Davies JW
    J Chem Inf Model; 2006; 46(6):2445-56. PubMed ID: 17125186
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Random or rational design? Evaluation of diverse compound subsets from chemical structure databases.
    Pötter T; Matter H
    J Med Chem; 1998 Feb; 41(4):478-88. PubMed ID: 9484498
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Predicting the performance of fingerprint similarity searching.
    Vogt M; Bajorath J
    Methods Mol Biol; 2011; 672():159-73. PubMed ID: 20838968
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Filtering and counting of extended connectivity fingerprint features maximizes compound recall and the structural diversity of hits.
    Hu Y; Lounkine E; Bajorath J
    Chem Biol Drug Des; 2009 Jul; 74(1):92-8. PubMed ID: 19519749
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. 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]  

  • 13. Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme.
    Xue L; Godden JW; Stahura FL; Bajorath J
    J Chem Inf Comput Sci; 2003; 43(4):1151-7. PubMed ID: 12870906
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: a comparison of similarity coefficients.
    Whittle M; Gillet VJ; Willett P; Alex A; Loesel J
    J Chem Inf Comput Sci; 2004; 44(5):1840-8. PubMed ID: 15446844
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information.
    Hert J; Willett P; Wilton DJ; Acklin P; Azzaoui K; Jacoby E; Schuffenhauer A
    J Med Chem; 2005 Nov; 48(22):7049-54. PubMed ID: 16250664
    [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. 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]  

  • 18. Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures.
    Hert J; Willett P; Wilton DJ; Acklin P; Azzaoui K; Jacoby E; Schuffenhauer A
    Org Biomol Chem; 2004 Nov; 2(22):3256-66. PubMed ID: 15534703
    [TBL] [Abstract][Full Text] [Related]  

  • 19. From activity cliffs to activity ridges: informative data structures for SAR analysis.
    Vogt M; Huang Y; Bajorath J
    J Chem Inf Model; 2011 Aug; 51(8):1848-56. PubMed ID: 21761918
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Bioisosteric similarity of molecules based on structural alignment and observed chemical replacements in drugs.
    Krier M; Hutter MC
    J Chem Inf Model; 2009 May; 49(5):1280-97. PubMed ID: 19402687
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 21.