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Volumn 42, Issue 17, 1999, Pages 3217-3226

Quantitative structure-activity relationship modeling of dopamine D1 antagonists using comparative molecular field analysis, genetic algorithms- partial least-squares, and K nearest neighbor methods

Author keywords

[No Author keywords available]

Indexed keywords

DOPAMINE 1 RECEPTOR BLOCKING AGENT;

EID: 13044300880     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm980415j     Document Type: Article
Times cited : (97)

References (60)
  • 1
    • 0029655006 scopus 로고
    • 2 Guided Region Selection for Comparative Molecular Field Analysis (CoMFA): A Simple Method to Achieve Consistent Results
    • 2 Guided Region Selection for Comparative Molecular Field Analysis (CoMFA): A Simple Method to Achieve Consistent Results. J. Med. Chem. 1995, 38, 1060-1066.
    • (1995) J. Med. Chem. , vol.38 , pp. 1060-1066
    • Cho, S.J.1    Tropsha, A.2
  • 3
    • 13044259226 scopus 로고    scopus 로고
    • Application of the K Nearest Neighbor with Variable Selection Method to QSAR
    • accepted
    • (b) Zheng, W.; Tropsha, A. Application of the K Nearest Neighbor with Variable Selection Method to QSAR. J. Comput. Chem., accepted.
    • J. Comput. Chem.
    • Zheng, W.1    Tropsha, A.2
  • 4
    • 13044295013 scopus 로고    scopus 로고
    • Application of Genetic Algorithms and Partial Least Squares to Variable Selection of Topological Indices
    • submitted
    • (a) Cho, S. J.; Cummins, D.; Bentley, J.; Andrews, C. W.; Tropsha, A. Application of Genetic Algorithms and Partial Least Squares to Variable Selection of Topological Indices. J. Comput.-Aided Mol. Des., submitted.
    • J. Comput.-Aided Mol. Des.
    • Cho, S.J.1    Cummins, D.2    Bentley, J.3    Andrews, C.W.4    Tropsha, A.5
  • 5
    • 13044256737 scopus 로고    scopus 로고
    • (b) The method is described in detail and can be executed on the QSAR Web server available at http:// mmlin1.pha.unc.edu/∼jin/QSAR.
  • 6
    • 0002885832 scopus 로고    scopus 로고
    • "New Tricks for an Old Dog": Development and Application of Novel QSAR Methods for Rational Design of Combinatorial Chemical Libraries and Database Mining
    • ACS Symp. Series 719; American Chemical Society: Washington, DC, in press
    • Tropsha, A.; Cho, S. J.; Zheng, W. "New Tricks for an Old Dog": Development and Application of Novel QSAR Methods for Rational Design of Combinatorial Chemical Libraries and Database Mining. Rational Drug Design: Novel Methodology and Practical Applications; ACS Symp. Series 719; American Chemical Society: Washington, DC, 1999, in press.
    • (1999) Rational Drug Design: Novel Methodology and Practical Applications
    • Tropsha, A.1    Cho, S.J.2    Zheng, W.3
  • 7
    • 0018378511 scopus 로고
    • Multiple receptors for dopamine
    • Kebabian, J.; Calne, D. B. Multiple receptors for dopamine. Nature 1979, 277, 93-96.
    • (1979) Nature , vol.277 , pp. 93-96
    • Kebabian, J.1    Calne, D.B.2
  • 15
    • 0342365346 scopus 로고    scopus 로고
    • Molecular Drug Design and Dopamine Receptors
    • Neve, K., Neve, R., Eds.; Humana Press: Totowa, NJ
    • Mailman, R. B.; Nichols, D. E.; Tropsha, A. Molecular Drug Design and Dopamine Receptors. In Dopamine Receptors, Neve, K., Neve, R., Eds.; Humana Press: Totowa, NJ, 1996; pp 105-133.
    • (1996) Dopamine Receptors , pp. 105-133
    • Mailman, R.B.1    Nichols, D.E.2    Tropsha, A.3
  • 19
    • 0001797110 scopus 로고
    • Rapid generation of high quality approximate 3D molecular structures
    • Pearlman, R. S. Rapid generation of high quality approximate 3D molecular structures. Chem. Des. Aut. News 1987, 2, 1-6.
    • (1987) Chem. Des. Aut. News , vol.2 , pp. 1-6
    • Pearlman, R.S.1
  • 20
    • 0000460468 scopus 로고
    • The Conformational Parameter in Drug Design: The Active Analogue Approach
    • Olson, E. C., Christoffersen, R. E., Eds.; American Chemical Society, Washington, DC
    • Marshall, G. R.; Barry, C. D.; Bosshard, H. E.; Dammkoehler, R. A.; Dunn, D. A. The Conformational Parameter in Drug Design: the Active Analogue Approach. In Computer-Assisted Drug Design; Olson, E. C., Christoffersen, R. E., Eds.; American Chemical Society, Washington, DC, 1979; Vol. 112, pp 205-226.
    • (1979) Computer-Assisted Drug Design , vol.112 , pp. 205-226
    • Marshall, G.R.1    Barry, C.D.2    Bosshard, H.E.3    Dammkoehler, R.A.4    Dunn, D.A.5
  • 21
    • 0023677388 scopus 로고
    • Three-Dimensional Structure-Activity Relationships
    • Marshall, G. R.; Cramer, R. D., III. Three-Dimensional Structure-Activity Relationships. TIPS Rev. 1988, 9, 285-289.
    • (1988) TIPS Rev. , vol.9 , pp. 285-289
    • Marshall, G.R.1    Cramer III, R.D.2
  • 22
    • 0017389407 scopus 로고
    • Mapping of dihydrofolate-reductase receptor site by correlation with minimal topological (steric) differences
    • Simon, Z.; Badileuscu, I.; Racovitan, T. Mapping of dihydrofolate-reductase receptor site by correlation with minimal topological (steric) differences. J. Theor. Biol. 1977, 66, 485-495.
    • (1977) J. Theor. Biol. , vol.66 , pp. 485-495
    • Simon, Z.1    Badileuscu, I.2    Racovitan, T.3
  • 23
    • 0029335446 scopus 로고
    • A 3D-QSAR Study of Anticoccidial Triazines using molecular shape analysis
    • Rhyu, K. B.; Patel, H. C.; Hopfinger, A. J. A 3D-QSAR Study of Anticoccidial Triazines using molecular shape analysis J. Chem. Inf. Comput. Sci. 1995, 35, 771-778.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 771-778
    • Rhyu, K.B.1    Patel, H.C.2    Hopfinger, A.J.3
  • 24
    • 0023751431 scopus 로고
    • Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
    • Cramer, R. D., III; Patterson, D. E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer III, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 25
    • 0027944195 scopus 로고
    • Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
    • Klebe, G.; Abraham, U.; Mietzner, T. Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity. J. Med. Chem. 1994, 37, 4130-4146.
    • (1994) J. Med. Chem. , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 27
    • 0027546855 scopus 로고
    • Chiral Chromatography and Multivariate Quantitative Structure-Property Relationships of Benzimidazole Sulphoxides
    • Camilleri, P.; Livingstone, D. J.; Murphy, J. A.; Manallack, D. T. Chiral Chromatography and Multivariate Quantitative Structure-Property Relationships of Benzimidazole Sulphoxides. J. Comput.-Aided Mol. Des. 1993, 7, 61-69.
    • (1993) J. Comput.-Aided Mol. Des. , vol.7 , pp. 61-69
    • Camilleri, P.1    Livingstone, D.J.2    Murphy, J.A.3    Manallack, D.T.4
  • 28
    • 11144325691 scopus 로고
    • Partial Least Squares Regression: A Tutorial
    • Geladi, P.; Kowalski, B. R. Partial Least Squares Regression: A Tutorial. Anal. Chim. Acta 1986, 185, 1-17.
    • (1986) Anal. Chim. Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.R.2
  • 29
    • 85022930601 scopus 로고
    • Neural Networks: An Overview
    • Jansson, P. A. Neural Networks: An Overview. Anal. Chem. 1991, 63, 357A-362A.
    • (1991) Anal. Chem. , vol.63
    • Jansson, P.A.1
  • 30
    • 0026738394 scopus 로고
    • Application of Neural Networks: Quantitative Structure-Activity Relationships of the Derivatives of 2,4-Diamino-5-(substituted-benzyl)pyrimidines as DHFR Inhibitors
    • So, S. S.; Richards, W. G. Application of Neural Networks: Quantitative Structure-Activity Relationships of the Derivatives of 2,4-Diamino-5-(substituted-benzyl)pyrimidines as DHFR Inhibitors. J. Med. Chem. 1992, 35, 3201-3207.
    • (1992) J. Med. Chem. , vol.35 , pp. 3201-3207
    • So, S.S.1    Richards, W.G.2
  • 33
    • 0027762073 scopus 로고
    • Three-Dimensional QSAR of Human Immunodeficiency Virus (I) Protease Inhibitors. 1. A CoMFA Study Employing Experimentally-Determined Alignment Rules
    • Waller, C. L.; Oprea, T. I.; Giolitti, A.; Marshall, G. R. Three-Dimensional QSAR of Human Immunodeficiency Virus (I) Protease Inhibitors. 1. A CoMFA Study Employing Experimentally-Determined Alignment Rules. J. Med. Chem. 1993, 36, 4152-4160.
    • (1993) J. Med. Chem. , vol.36 , pp. 4152-4160
    • Waller, C.L.1    Oprea, T.I.2    Giolitti, A.3    Marshall, G.R.4
  • 34
    • 0000261607 scopus 로고    scopus 로고
    • Structure Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors
    • Cho, S. J.; Garsia, M. L. S.; Bier, J.; Tropsha, A. Structure Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors. J. Med. Chem. 1996, 39, 5064-5071.
    • (1996) J. Med. Chem. , vol.39 , pp. 5064-5071
    • Cho, S.J.1    Garsia, M.L.S.2    Bier, J.3    Tropsha, A.4
  • 35
    • 0028467707 scopus 로고
    • Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
    • Rogers, D.; Hopfinger, A. J. Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 854-866.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 854-866
    • Rogers, D.1    Hopfinger, A.J.2
  • 37
    • 0000433815 scopus 로고
    • Chemical Applications of Graph Theory II: Isomer Enumeration
    • Hansen, P. J.; Jurs, P. C. Chemical Applications of Graph Theory II: Isomer Enumeration. J. Chem. Educ. 1988, 65, 574.
    • (1988) J. Chem. Educ. , vol.65 , pp. 574
    • Hansen, P.J.1    Jurs, P.C.2
  • 38
    • 0028046665 scopus 로고
    • Variable Selection in QSAR Studies. I. An Evolutionary Algorithm
    • Kubinyi, H. Variable Selection in QSAR Studies. I. An Evolutionary Algorithm. Quant. Struct.-Act. Relat. 1994, 13, 285-294.
    • (1994) Quant. Struct.-Act. Relat. , vol.13 , pp. 285-294
    • Kubinyi, H.1
  • 39
    • 0029230341 scopus 로고
    • Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
    • Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 77-84
    • Sutter, J.M.1    Dixon, S.L.2    Jurs, P.C.3
  • 40
    • 0027148117 scopus 로고
    • Applying Evolutionary Programming to Selected Traveling Salesman Problems
    • Fogel, D. B. Applying Evolutionary Programming to Selected Traveling Salesman Problems. Cybern. Syst. (USA) 1993, 24, 27-36.
    • (1993) Cybern. Syst. (USA) , vol.24 , pp. 27-36
    • Fogel, D.B.1
  • 43
    • 0027640931 scopus 로고
    • Genetic Algorithms: Principles of Natural Selection Applied to Computation
    • Forrest, S. Genetic Algorithms: Principles of Natural Selection Applied to Computation. Science 1993, 261, 872-878.
    • (1993) Science , vol.261 , pp. 872-878
    • Forrest, S.1
  • 44
    • 0022758683 scopus 로고
    • Generalized Simulated Annealing for Function Optimization
    • Bohachevsky, I. O.; Johnson, M. E.; Stein, M. L. Generalized Simulated Annealing for Function Optimization. Technometrics 1986, 28, 209-217.
    • (1986) Technometrics , vol.28 , pp. 209-217
    • Bohachevsky, I.O.1    Johnson, M.E.2    Stein, M.L.3
  • 45
    • 0343453181 scopus 로고
    • Generalized Simulated Annealing for Calibration Sample Selection from an Existing Set and Orthoginization of Undesigned Experiments
    • Kalivas, J. H., Generalized Simulated Annealing for Calibration Sample Selection from an Existing Set and Orthoginization of Undesigned Experiments. J. Chemomet. 1991, 5, 37-48.
    • (1991) J. Chemomet. , vol.5 , pp. 37-48
    • Kalivas, J.H.1
  • 46
    • 0020506608 scopus 로고
    • SCH23390, a potential benzazepine antipsychotic with unique interactions on dopaminergic systems
    • Iorio, L. C.; Barnett, A.; Leitz, F. H.; Houser, V. P.; Korduba, C. A. SCH23390, a potential benzazepine antipsychotic with unique interactions on dopaminergic systems. J. Pharmacol. Exp. Ther. 1983, 226, 462-468.
    • (1983) J. Pharmacol. Exp. Ther. , vol.226 , pp. 462-468
    • Iorio, L.C.1    Barnett, A.2    Leitz, F.H.3    Houser, V.P.4    Korduba, C.A.5
  • 48
    • 0028090383 scopus 로고
    • Characterization of the binding of SCH39166 to the five cloned dopamine receptor subtypes
    • Tice, M. A.; Hashemi, T.; Taylor, L. A.; Duffy, R. A.; McQuade, R. D. Characterization of the binding of SCH39166 to the five cloned dopamine receptor subtypes. Pharmacol. Biochem. Behav. 1994, 49, 567-571.
    • (1994) Pharmacol. Biochem. Behav. , vol.49 , pp. 567-571
    • Tice, M.A.1    Hashemi, T.2    Taylor, L.A.3    Duffy, R.A.4    McQuade, R.D.5
  • 51
    • 0017848664 scopus 로고
    • Steric aspects of dopaminergic drugs
    • Miller, D. D. Steric aspects of dopaminergic drugs. Fed. Proc. 1978, 37, 2392-2395.
    • (1978) Fed. Proc. , vol.37 , pp. 2392-2395
    • Miller, D.D.1
  • 52
    • 0030045692 scopus 로고    scopus 로고
    • The binding of agonists and antagonists to dopamine receptors
    • Strange, P. G. The binding of agonists and antagonists to dopamine receptors. Biochem. Soc. Trans. 1996, 24, 188-192.
    • (1996) Biochem. Soc. Trans. , vol.24 , pp. 188-192
    • Strange, P.G.1
  • 55
    • 0026529822 scopus 로고
    • A study on the contribution of the 1-phenyl substituent to the molecular electrostatic potentials of some benzazepines in relation to selective dopamine D-1 receptor activity
    • Pettersson, I.; Gundertofte, K.; Palm, J.; Liljefors, T. A study on the contribution of the 1-phenyl substituent to the molecular electrostatic potentials of some benzazepines in relation to selective dopamine D-1 receptor activity. J. Med. Chem. 1992, 35, 502-507.
    • (1992) J. Med. Chem. , vol.35 , pp. 502-507
    • Pettersson, I.1    Gundertofte, K.2    Palm, J.3    Liljefors, T.4
  • 56
    • 0025326730 scopus 로고
    • Conformational analysis and structure-activity relationships of selective dopamine D-1 receptor agonists and antagonists of the benzazepine series
    • Pettersson, I.; Liljefors, T.; Bogeso, K. Conformational analysis and structure-activity relationships of selective dopamine D-1 receptor agonists and antagonists of the benzazepine series. J. Med. Chem. 1990, 33, 2197-2204.
    • (1990) J. Med. Chem. , vol.33 , pp. 2197-2204
    • Pettersson, I.1    Liljefors, T.2    Bogeso, K.3
  • 57
    • 0542427980 scopus 로고    scopus 로고
    • 2 Guided Region Selection for CoMFA Studies
    • Kubinyi, H., Folkers, G., Martin, Y. C., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands
    • 2 Guided Region Selection for CoMFA Studies. In Kubinyi, H., Folkers, G., Martin, Y. C., Eds.; 3D QSAR in Drug Design; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1998; Vol. III, pp 57-69.
    • (1998) 3D QSAR in Drug Design , vol.3 , pp. 57-69
    • Tropsha, A.1    Cho, S.J.2
  • 58
    • 0009009790 scopus 로고    scopus 로고
    • Hall Associates Consulting: Quincy, MA
    • MOLCONN-X version 2.0, Hall Associates Consulting: Quincy, MA.
    • MOLCONN-X Version 2.0


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