메뉴 건너뛰기




Volumn 51, Issue 8, 2008, Pages 2481-2491

"Virtual fragment linking": An approach to identify potent binders from low affinity fragment hits

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; BINDING AFFINITY; DATA BASE; DRUG TARGETING; FRAGMENTATION REACTION; HIGH THROUGHPUT SCREENING; IC 50; MOLECULAR LIBRARY; MOLECULAR WEIGHT; STATISTICAL ANALYSIS; VIRTUAL FRAGMENT LINKING;

EID: 43049111044     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm701314u     Document Type: Article
Times cited : (38)

References (32)
  • 1
    • 0031152073 scopus 로고    scopus 로고
    • New technologies for high-throughput screening
    • Burbaum, J. J.; Sigal, N. H. New technologies for high-throughput screening. Curr. Opin. Chem. Biol. 1997, 1, 72-78.
    • (1997) Curr. Opin. Chem. Biol , vol.1 , pp. 72-78
    • Burbaum, J.J.1    Sigal, N.H.2
  • 2
    • 0030039619 scopus 로고    scopus 로고
    • The art and practice of structure-based drug design: A molecular modeling perspective
    • Bohacek, R. S.; McMartin, C.; Guida, W. C. The art and practice of structure-based drug design: a molecular modeling perspective. Med. Res. Rev. 1996, 16, 3-50.
    • (1996) Med. Res. Rev , vol.16 , pp. 3-50
    • Bohacek, R.S.1    McMartin, C.2    Guida, W.C.3
  • 3
    • 16244388286 scopus 로고    scopus 로고
    • Virtual exploration of the small-molecule chemical universe below 160 daltons
    • Fink, T.; Bruggesser, H.; Reymond, J. L. Virtual exploration of the small-molecule chemical universe below 160 daltons. Angew. Chem., Int. Ed. 2005, 44, 1504-1508.
    • (2005) Angew. Chem., Int. Ed , vol.44 , pp. 1504-1508
    • Fink, T.1    Bruggesser, H.2    Reymond, J.L.3
  • 4
    • 11144320699 scopus 로고    scopus 로고
    • Navigating chemical space for biology and medicine
    • Lipinski, C.; Hopkins, A. Navigating chemical space for biology and medicine. Nature 2004, 432, 855-861.
    • (2004) Nature , vol.432 , pp. 855-861
    • Lipinski, C.1    Hopkins, A.2
  • 5
    • 22544488422 scopus 로고    scopus 로고
    • Fragonomics: Fragment-based drug discovery
    • Zartler, E. R.; Shapiro, M. J. Fragonomics: fragment-based drug discovery. Curr. Opin. Chem. Biol. 2005, 9, 366-370.
    • (2005) Curr. Opin. Chem. Biol , vol.9 , pp. 366-370
    • Zartler, E.R.1    Shapiro, M.J.2
  • 10
    • 0029836953 scopus 로고    scopus 로고
    • Discovering high-affinity ligands for proteins: SAR by NMR
    • Shuker, S. B.; Hajduk, P. J.; Meadows, R. P.; Fesik, S. W. Discovering high-affinity ligands for proteins: SAR by NMR. Science 1996, 274, 1531-1534.
    • (1996) Science , vol.274 , pp. 1531-1534
    • Shuker, S.B.1    Hajduk, P.J.2    Meadows, R.P.3    Fesik, S.W.4
  • 11
    • 34247250737 scopus 로고    scopus 로고
    • Chemical fragment spaces for de novo design
    • Mauser, H.; Stahl, M. Chemical fragment spaces for de novo design. J. Chem. Inf. Model. 2007, 47, 318-324.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 318-324
    • Mauser, H.1    Stahl, M.2
  • 13
    • 10244222365 scopus 로고    scopus 로고
    • Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
    • Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A. Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures. Org. Biomol. Chem. 2004, 2, 3256-3266.
    • (2004) Org. Biomol. Chem , vol.2 , pp. 3256-3266
    • Hert, J.1    Willett, P.2    Wilton, D.J.3    Acklin, P.4    Azzaoui, K.5    Jacoby, E.6    Schuffenhauer, A.7
  • 14
    • 33244482848 scopus 로고    scopus 로고
    • Enrichment of high-throughput screening data with increasing levels of noise using support vector machines, recursive partitioning, and Laplacian-modified naive Bayesian classifiers
    • Glick, M.; Jenkins, J. L.; Nettles, J. H.; Hitchings, H.; Davies, J. W. Enrichment of high-throughput screening data with increasing levels of noise using support vector machines, recursive partitioning, and Laplacian-modified naive Bayesian classifiers. J. Chem. Inf. Model. 2006, 46, 193-200.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 193-200
    • Glick, M.1    Jenkins, J.L.2    Nettles, J.H.3    Hitchings, H.4    Davies, J.W.5
  • 15
    • 5544290537 scopus 로고    scopus 로고
    • Similarity searching of chemical databases using atom environment descriptors (MOL-PRINT 2D): Evaluation of performance
    • Bender, A.; Mussa, H. Y.; Glen, R. C.; Reiling, S. Similarity searching of chemical databases using atom environment descriptors (MOL-PRINT 2D): evaluation of performance. J. Chem. Inf. Comput. Sci. 2004, 44, 1708-1718.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 1708-1718
    • Bender, A.1    Mussa, H.Y.2    Glen, R.C.3    Reiling, S.4
  • 16
    • 33644963750 scopus 로고    scopus 로고
    • Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME
    • Glen, R. C.; Bender, A.; Arnby, C. H.; Carlsson, L.; Boyer, S.; Smith, J. Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME. JDrugs 2006, 9, 199-204.
    • (2006) JDrugs , vol.9 , pp. 199-204
    • Glen, R.C.1    Bender, A.2    Arnby, C.H.3    Carlsson, L.4    Boyer, S.5    Smith, J.6
  • 17
    • 43049129366 scopus 로고    scopus 로고
    • SciTegic Pipeline Pilot, version 6.0: Accelrys: San Diego. CA
    • SciTegic Pipeline Pilot, version 6.0: Accelrys: San Diego. CA: http://www.accelrys.com/.
  • 18
    • 33745391215 scopus 로고    scopus 로고
    • Prediction of biological targets for compounds using multiple-category bayesian models trained on chemogenomics databases
    • Nidhi; Glick, M.; Davies, J. W.; Jenkins, J. L. Prediction of biological targets for compounds using multiple-category bayesian models trained on chemogenomics databases. J. Chem. Inf. Model. 2006, 46, 1124-1133.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 1124-1133
    • Nidhi1    Glick, M.2    Davies, J.W.3    Jenkins, J.L.4
  • 19
    • 4143122120 scopus 로고    scopus 로고
    • Classification of kinase inhibitors using a Bayesian model
    • Xia, X. Y.; Maliski, E. G.; Gallant, P.; Rogers, D. Classification of kinase inhibitors using a Bayesian model. J. Med. Chem. 2004, 47, 4463-4470.
    • (2004) J. Med. Chem , vol.47 , pp. 4463-4470
    • Xia, X.Y.1    Maliski, E.G.2    Gallant, P.3    Rogers, D.4
  • 21
    • 36048999697 scopus 로고    scopus 로고
    • World of Biomolecular Activity WOMBAT, Santa Fe. NM;
    • World of Biomolecular Activity (WOMBAT): SunSet Molecular Discovery LLC: Santa Fe. NM; http://www.sunsetmolecular.com.
    • SunSet Molecular Discovery LLC
  • 22
    • 10344230435 scopus 로고    scopus 로고
    • Molecular similarity: A key technique in molecular informatics
    • Bender, A.; Glen, R. C. Molecular similarity: a key technique in molecular informatics. Org. Biomol. Chem. 2004, 2, 3204-3218.
    • (2004) Org. Biomol. Chem , vol.2 , pp. 3204-3218
    • Bender, A.1    Glen, R.C.2
  • 23
    • 58149411184 scopus 로고
    • Features of Similarity
    • Tversky, A. Features of Similarity. Psychol. Rev. 1977, 84, 327-354.
    • (1977) Psychol. Rev , vol.84 , pp. 327-354
    • Tversky, A.1
  • 24
    • 0001368373 scopus 로고
    • Étude comparative de la distribution florale dans une portion des Alpes et des Jura (Comparative study of the distribution in a floral portion of the Alps and the Jura)
    • Jaccard, P. Étude comparative de la distribution florale dans une portion des Alpes et des Jura (Comparative study of the distribution in a floral portion of the Alps and the Jura). Bull. Soc. Vandoise Sci. Nat. 1901, 37, 547-579.
    • (1901) Bull. Soc. Vandoise Sci. Nat , vol.37 , pp. 547-579
    • Jaccard, P.1
  • 25
    • 17144385534 scopus 로고    scopus 로고
    • Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
    • Triballeau, N.; Acher, F.; Brabet, I.; Pin, J. P.; Bertrand, H. O. Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4. J. Med. Chem. 2005, 48, 2534-2547.
    • (2005) J. Med. Chem , vol.48 , pp. 2534-2547
    • Triballeau, N.1    Acher, F.2    Brabet, I.3    Pin, J.P.4    Bertrand, H.O.5
  • 26
    • 34249930470 scopus 로고    scopus 로고
    • Targeting cytochrome P450 enzymes: A new approach in anti-cancer drug development
    • Bruno, R. D.; Njar, V. C. O. Targeting cytochrome P450 enzymes: a new approach in anti-cancer drug development. Bioorg. Med. Chem. 2007, 15, 5047-5060.
    • (2007) Bioorg. Med. Chem , vol.15 , pp. 5047-5060
    • Bruno, R.D.1    Njar, V.C.O.2
  • 27
    • 34347356514 scopus 로고    scopus 로고
    • Current St. Gallen recommendations on primary therapy of early breast cancer
    • Persing, M.; Grosse, R. Current St. Gallen recommendations on primary therapy of early breast cancer. Breast Care 2007, 2, 137-140.
    • (2007) Breast Care , vol.2 , pp. 137-140
    • Persing, M.1    Grosse, R.2
  • 28
    • 32344447401 scopus 로고    scopus 로고
    • Potent CYP19 (aromalase) 1-[(benzofuran-2-yl](phenylmethyl) pyridine, -imidazole, and -triazole inhibitors: Synthesis and biological evaluation
    • Saberi, M. R.; Vinh, T. K.; Yee, S. W.; Griffiths, B. J. N.; Evans, P. J.; Simons, C. Potent CYP19 (aromalase) 1-[(benzofuran-2-yl](phenylmethyl) pyridine, -imidazole, and -triazole inhibitors: synthesis and biological evaluation. J. Med. Chem. 2006, 49, 1016-1022.
    • (2006) J. Med. Chem , vol.49 , pp. 1016-1022
    • Saberi, M.R.1    Vinh, T.K.2    Yee, S.W.3    Griffiths, B.J.N.4    Evans, P.J.5    Simons, C.6
  • 32
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors
    • Patterson, D. E.; Cramer, R. D.; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. J. Med. Chem. 1996, 39, 3049-3059.
    • (1996) J. Med. Chem , vol.39 , pp. 3049-3059
    • Patterson, D.E.1    Cramer, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.