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Volumn 48, Issue 8, 2008, Pages 1543-1557

Evolving interpretable structure - Activity relationships. 1. Reduced graph queries

Author keywords

[No Author keywords available]

Indexed keywords

GRAPH ALGORITHMS; LEARNING SYSTEMS;

EID: 52049115881     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci8000502     Document Type: Article
Times cited : (19)

References (38)
  • 3
    • 26944503021 scopus 로고    scopus 로고
    • Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in highthroughput screening follow-up
    • Rogers, D.; Brown, R. D.; Hahn, M. Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in highthroughput screening follow-up. J. Biomol. Screening 2005, 10, 682-686.
    • (2005) J. Biomol. Screening , vol.10 , pp. 682-686
    • Rogers, D.1    Brown, R.D.2    Hahn, M.3
  • 4
    • 33646238677 scopus 로고    scopus 로고
    • Virtual screening using binary kernel discrimination: Effect of noisy training data and the optimization of performance
    • Chen, B. N.; Harrison, R. F.; Pasupa, K.; Willett, P.; Wilton, D. J.; Wood, D. J.; Lewell, X. Q. Virtual screening using binary kernel discrimination: Effect of noisy training data and the optimization of performance. J. Chem. Inf. Model. 2006, 46, 478-486.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 478-486
    • Chen, B.N.1    Harrison, R.F.2    Pasupa, K.3    Willett, P.4    Wilton, D.J.5    Wood, D.J.6    Lewell, X.Q.7
  • 5
    • 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 naïve 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 naïve 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
  • 6
    • 34247386376 scopus 로고    scopus 로고
    • Support vector inductive logic programming outperforms the naïve bayes classifier and inductive logic programming for the classification of bioactive chemical compounds
    • Cannon, E. O.; Amini, A.; Bender, A.; Sternberg, M. J. E.; Muggleton, S. H.; Glen, R. C.; Mitchell, J. B. O. Support vector inductive logic programming outperforms the naïve bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. J. Comput.-Aided Mol. Des. 2007, 21, 269-280.
    • (2007) J. Comput.-Aided Mol. Des , vol.21 , pp. 269-280
    • Cannon, E.O.1    Amini, A.2    Bender, A.3    Sternberg, M.J.E.4    Muggleton, S.H.5    Glen, R.C.6    Mitchell, J.B.O.7
  • 7
    • 33745420796 scopus 로고    scopus 로고
    • Assessing different classification methods for virtual screening
    • Plewczynski, D.; Spieser, S. A. H.; Koch, U. Assessing different classification methods for virtual screening. J. Chem. Inf. Model. 2006, 46, 1098-1106.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 1098-1106
    • Plewczynski, D.1    Spieser, S.A.H.2    Koch, U.3
  • 8
    • 0037498077 scopus 로고    scopus 로고
    • Use of recursion forests in the sequential screening process: Consensus selection by multiple recursion trees
    • van Rhee, A. M. Use of recursion forests in the sequential screening process: Consensus selection by multiple recursion trees. J. Chem. Inf. Comput. Sci. 2003, 43, 941-948.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 941-948
    • van Rhee, A.M.1
  • 12
    • 34247257243 scopus 로고    scopus 로고
    • Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs
    • Gardiner, E. J.; Gillet, V. J.; Willett, P.; Cosgrove, D. A. Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs. J. Chem. Inf. Model. 2006, 47, 354-366.
    • (2006) J. Chem. Inf. Model , vol.47 , pp. 354-366
    • Gardiner, E.J.1    Gillet, V.J.2    Willett, P.3    Cosgrove, D.A.4
  • 13
    • 10044265608 scopus 로고    scopus 로고
    • The reduced graph descriptor in virtual screening and data-driven clustering of high-throughput screening data
    • Harper, G.; Bravi, G. S.; Pickett, S. D.; Hussain, J.; Green, D. V. S. The reduced graph descriptor in virtual screening and data-driven clustering of high-throughput screening data. J. Chem. Inf. Comput. Sei. 2004, 44, 2145-2156.
    • (2004) J. Chem. Inf. Comput. Sei , vol.44 , pp. 2145-2156
    • Harper, G.1    Bravi, G.S.2    Pickett, S.D.3    Hussain, J.4    Green, D.V.S.5
  • 14
    • 33751391841 scopus 로고
    • Automatic identification of molecular similarity using reduced-graph representation of chemical-structure
    • Takahashi, Y.; Sukekawa, M.; Sasaki, S. Automatic identification of molecular similarity using reduced-graph representation of chemical-structure. J. Chem. Inf. Comput. Sci. 1992, 32, 639-643.
    • (1992) J. Chem. Inf. Comput. Sci , vol.32 , pp. 639-643
    • Takahashi, Y.1    Sukekawa, M.2    Sasaki, S.3
  • 15
    • 0032149905 scopus 로고    scopus 로고
    • Feature trees: A new molecular similarity measure based on tree matching
    • Rarey, M.; Dixon, J. S. Feature trees: A new molecular similarity measure based on tree matching. J. Comput.-Aided Mol. Des. 1998, 12, 471-190.
    • (1998) J. Comput.-Aided Mol. Des , vol.12 , pp. 471-190
    • Rarey, M.1    Dixon, J.S.2
  • 17
    • 0029894013 scopus 로고    scopus 로고
    • Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 1996, 39, 28872893.
    • Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 1996, 39, 28872893.
  • 18
    • 52049090942 scopus 로고    scopus 로고
    • Daylight Daylight Chemical Information Systems, Inc., 120 Vantis -Suite 550, Aliso Viejo, CA 92656, U.S.A. www.daylight.com at http:// www.daylight.com.
    • Daylight Daylight Chemical Information Systems, Inc., 120 Vantis -Suite 550, Aliso Viejo, CA 92656, U.S.A. www.daylight.com at http:// www.daylight.com.
  • 19
    • 0032675130 scopus 로고    scopus 로고
    • Automated molecular design using evolutionary techniques
    • Globus, A.; Lawton, J.; Wipke, T. Automated molecular design using evolutionary techniques. Nanotechnology 1999, 10, 290-299.
    • (1999) Nanotechnology , vol.10 , pp. 290-299
    • Globus, A.1    Lawton, J.2    Wipke, T.3
  • 20
    • 0003913260 scopus 로고    scopus 로고
    • Molecular evolution: Automated manipulation of hierarchical chemical topology and its application to average molecular structures
    • Nachbar, R. B. Molecular evolution: Automated manipulation of hierarchical chemical topology and its application to average molecular structures. Genetic Programming Evolvable Machines 2000, 1, 57-94.
    • (2000) Genetic Programming Evolvable Machines , vol.1 , pp. 57-94
    • Nachbar, R.B.1
  • 21
    • 22144432626 scopus 로고    scopus 로고
    • The de novo design of median molecules within a property range of interest
    • Brown, N.; McKay, B.; Gasteiger, J. The de novo design of median molecules within a property range of interest. J. Comput.-Aided Mol. Des. 2004, 18, 761-771.
    • (2004) J. Comput.-Aided Mol. Des , vol.18 , pp. 761-771
    • Brown, N.1    McKay, B.2    Gasteiger, J.3
  • 22
    • 33646265008 scopus 로고    scopus 로고
    • The molecule evoluator. An interactive evolutionary algorithm for the design of druglike molecules
    • Lameijer, E. W.; Kok, J. N.; Back, T.; Ijzerman, A. P. The molecule evoluator. An interactive evolutionary algorithm for the design of druglike molecules. J. Chem. Inf. Model. 2006, 46, 545-552.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 545-552
    • Lameijer, E.W.1    Kok, J.N.2    Back, T.3    Ijzerman, A.P.4
  • 25
    • 52049095422 scopus 로고    scopus 로고
    • MDL Information Systems Inc. 2440 Camino Ramon, Suite 300, San Ramon, CA 94583
    • MDL Information Systems Inc. 2440 Camino Ramon, Suite 300, San Ramon, CA 94583.
  • 27
    • 26944495704 scopus 로고    scopus 로고
    • High throughput p450 inhibition screens in early drug discovery
    • Zlokarnik, G.; Grootenhuis, P. D. J.; Watson, J. B. High throughput p450 inhibition screens in early drug discovery. Drug Discovery Today 2005, 10, 1443-1450.
    • (2005) Drug Discovery Today , vol.10 , pp. 1443-1450
    • Zlokarnik, G.1    Grootenhuis, P.D.J.2    Watson, J.B.3
  • 28
    • 33645317063 scopus 로고    scopus 로고
    • hERG potassium channels and cardiac arrhythmia
    • Sanguinetti, M. C.; Tristani-Firouzi, M. hERG potassium channels and cardiac arrhythmia. Nature 2006, 440, 463-469.
    • (2006) Nature , vol.440 , pp. 463-469
    • Sanguinetti, M.C.1    Tristani-Firouzi, M.2
  • 29
    • 33646270382 scopus 로고    scopus 로고
    • Training similarity measures for specific activities: Application to reduced graphs
    • Birchall, K.; Gillet, V. J.; Harper, G.; Pickett, S. D. Training similarity measures for specific activities: Application to reduced graphs. J. Chem. Inf. Model. 2006, 46, 577-586.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 577-586
    • Birchall, K.1    Gillet, V.J.2    Harper, G.3    Pickett, S.D.4
  • 30
    • 33646249968 scopus 로고    scopus 로고
    • New methods for ligand-based virtual screening: Use of data fusion and machine learning to enhance the effectiveness of similarity searching
    • Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A. New methods for ligand-based virtual screening: Use of data fusion and machine learning to enhance the effectiveness of similarity searching. J. Chem. Inf. Model. 2006, 46, 462-470.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 462-470
    • Hert, J.1    Willett, P.2    Wilton, D.J.3    Acklin, P.4    Azzaoui, K.5    Jacoby, E.6    Schuffenhauer, A.7
  • 31
    • 0023553458 scopus 로고
    • Optimization and invivo evaluations of a series of small, potent, and specific renin inhibitors containing a novel leu-val replacement
    • Dellaria, J. F.; Maki, R. G.; Bopp, B. A.; Cohen, J.; Kleinen, H. D.; Luly, J. R.; Merits, I.; Plattner, J. J.; Stein, H. H. Optimization and invivo evaluations of a series of small, potent, and specific renin inhibitors containing a novel leu-val replacement. J. Med. Chem. 1987, 30, 2137-2144.
    • (1987) J. Med. Chem , vol.30 , pp. 2137-2144
    • Dellaria, J.F.1    Maki, R.G.2    Bopp, B.A.3    Cohen, J.4    Kleinen, H.D.5    Luly, J.R.6    Merits, I.7    Plattner, J.J.8    Stein, H.H.9
  • 32
    • 0033623719 scopus 로고    scopus 로고
    • Ligand-5-ht1a receptor interaction
    • Chilmonczyk, Z. Ligand-5-ht1a receptor interaction. Il Farmaco 2000, 55, 191-193.
    • (2000) Il Farmaco , vol.55 , pp. 191-193
    • Chilmonczyk, Z.1
  • 33
    • 52049117428 scopus 로고    scopus 로고
    • Evolving interpretable structure-activity relationship models. 2. Using multi-objective optimization to derive multiple models
    • Birchall, K.; Gillet, V. J.; Harper, G.; Pickett, S. D. Evolving interpretable structure-activity relationship models. 2. Using multi-objective optimization to derive multiple models. J. Chem. Inf. Model. 2008, 48, 1558-1570.
    • (2008) J. Chem. Inf. Model , vol.48 , pp. 1558-1570
    • Birchall, K.1    Gillet, V.J.2    Harper, G.3    Pickett, S.D.4
  • 34
    • 33244474244 scopus 로고    scopus 로고
    • Development and evaluation of an in silico model for hERG binding
    • Song, M.; Clark, M. Development and evaluation of an in silico model for hERG binding. J. Chem. Inf. Model. 2006, 46, 392-400.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 392-400
    • Song, M.1    Clark, M.2
  • 35
    • 1842686775 scopus 로고    scopus 로고
    • A model for identifying hERG K+ channel blockers
    • Aronov, A. M.; Goldman, B. B. A model for identifying hERG K+ channel blockers. Bioorg. Med. Chem. 2004, 12, 2307-2315.
    • (2004) Bioorg. Med. Chem , vol.12 , pp. 2307-2315
    • Aronov, A.M.1    Goldman, B.B.2
  • 37
    • 0032849040 scopus 로고    scopus 로고
    • Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors
    • P
    • Ekins, S.; Bravi, G.; Binkley, S.; Gillespie, J. S.; Ring, B. J.; Wikel, J. H.; Wrighton, S. A. Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors. Pharmacogenetics 1999, P, 477-489.
    • (1999) Pharmacogenetics , pp. 477-489
    • Ekins, S.1    Bravi, G.2    Binkley, S.3    Gillespie, J.S.4    Ring, B.J.5    Wikel, J.H.6    Wrighton, S.A.7
  • 38
    • 23444437988 scopus 로고    scopus 로고
    • A rapid computational filter for cytochrome p450 1A2 inhibition potential of compound libraries
    • Chohan, K. K.; Paine, S. W.; Mistry, J.; Barton, P.; Davis, A. M. A rapid computational filter for cytochrome p450 1A2 inhibition potential of compound libraries. J. Med. Chem. 2005, 48, 5154-5161.
    • (2005) J. Med. Chem , vol.48 , pp. 5154-5161
    • Chohan, K.K.1    Paine, S.W.2    Mistry, J.3    Barton, P.4    Davis, A.M.5


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