메뉴 건너뛰기




Volumn 42, Issue 16, 1999, Pages 3183-3187

Robust QSAR models using bayesian regularized neural networks

Author keywords

[No Author keywords available]

Indexed keywords

BENZODIAZEPINE DERIVATIVE; BENZODIAZEPINE RECEPTOR; DIAZEPAM; MUSCARINIC AGENT; MUSCARINIC RECEPTOR;

EID: 0033549850     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm980697n     Document Type: Article
Times cited : (233)

References (38)
  • 1
    • 0040914011 scopus 로고
    • ρ-σ-π analysis. A method for the correlation of biological activity and chemical structure
    • Hansch, C.; Fujita, T. ρ-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure. J. Am. Chem. Soc. 1964, 86, 1616.
    • (1964) J. Am. Chem. Soc. , vol.86 , pp. 1616
    • Hansch, C.1    Fujita, T.2
  • 2
    • 0002500486 scopus 로고
    • Sur les problemes aux derivees parielies et leur signification physique
    • (a) Hadamard, J. Sur les problemes aux derivees parielies et leur signification physique. Bull. Univ. Princeton 1902, 49-52.
    • (1902) Bull. Univ. Princeton , pp. 49-52
    • Hadamard, J.1
  • 5
    • 0032572819 scopus 로고    scopus 로고
    • Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
    • Ajay; Walters, W. P.; Murcko, M. Can we Learn to Distinguish between "Drug-like" and "Nondrug-like" Molecules? J. Med. Chem. 1998, 41, 3314-3324.
    • (1998) J. Med. Chem. , vol.41 , pp. 3314-3324
    • Ajay1    Walters, W.P.2    Murcko, M.3
  • 6
    • 8644280181 scopus 로고
    • On characterization of molecular branching
    • Randic, M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 6609-6615
    • Randic, M.1
  • 7
    • 0000805679 scopus 로고
    • The molecular connectivity chi indexes and kappa shape indexes in structure-property modelling
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, and references therein
    • Kier, L. B.; Hall, L. H. The Molecular Connectivity Chi Indexes and kappa Shape Indexes in Structure-Property Modelling. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1995; Vol. 2, pp 367-422 and references therein.
    • (1995) Reviews in Computational Chemistry , vol.2 , pp. 367-422
    • Kier, L.B.1    Hall, L.H.2
  • 8
    • 0030026012 scopus 로고    scopus 로고
    • Using artificial neural networks to predict biological activity from simple molecular strctural considerations
    • Burden, F. R. Using Artificial Neural Networks to Predict Biological Activity from Simple Molecular Strctural considerations. Quant. Struct.-Act. Relat. 1996, 15, 7-11.
    • (1996) Quant. Struct.-Act. Relat. , vol.15 , pp. 7-11
    • Burden, F.R.1
  • 9
    • 0031881437 scopus 로고    scopus 로고
    • Atomistic topological indices applied to benzodiazepines using various regression methods
    • Winkler, D. A.; Burden, F. R.; Watkins, A. J. R. Atomistic Topological Indices Applied to Benzodiazepines using Various Regression Methods. Quant. Struct.-Act. Relat. 1998, 17, 14-19.
    • (1998) Quant. Struct.-Act. Relat. , vol.17 , pp. 14-19
    • Winkler, D.A.1    Burden, F.R.2    Watkins, A.J.R.3
  • 10
    • 0001025418 scopus 로고
    • A practical Bayesian framework for backprop networks
    • MacKay, D. J. C. A Practical Bayesian Framework for Backprop Networks. Neural Comput. 1992, 4, 415-447.
    • (1992) Neural Comput. , vol.4 , pp. 415-447
    • MacKay, D.J.C.1
  • 11
    • 0001441372 scopus 로고
    • Probable networks and plausible predictions - A review of practical Bayesian methods for supervised neural networks, comput
    • (b) Mackay, D. J. C. Probable Networks and Plausible Predictions - a Review of Practical Bayesian Methods for Supervised Neural Networks, Comput. Neural Sys. 1995, 6, 469-505.
    • (1995) Neural Sys. , vol.6 , pp. 469-505
    • Mackay, D.J.C.1
  • 12
    • 0001025418 scopus 로고
    • Bayesian interpolation
    • (c) Mackay, D. J. C. Bayesian Interpolation. Neural Comput. 1992, 4, 415-447.
    • (1992) Neural Comput. , vol.4 , pp. 415-447
    • Mackay, D.J.C.1
  • 13
  • 14
    • 84875379930 scopus 로고    scopus 로고
    • The MathWorks, Inc.: Natick
    • MATLAB; The MathWorks, Inc.: Natick.
    • MATLAB
  • 15
    • 0028543366 scopus 로고
    • Training feedforward networks with the marquardt algorithm
    • Hagen, M. T.; Menhaj, M. Training Feedforward Networks With The Marquardt Algorithm. IEEE Trans. Neural Networks 1994, 5, 989-993.
    • (1994) IEEE Trans. Neural Networks , vol.5 , pp. 989-993
    • Hagen, M.T.1    Menhaj, M.2
  • 17
    • 0017690671 scopus 로고
    • Electronic factors in the structure-activity relationship of some 1,4-benzodiazepin-2-ones
    • (a) Blair, T.; Webb, G. A. Electronic Factors in the Structure-Activity Relationship of Some 1,4-Benzodiazepin-2-ones. J. Med. Chem. 1977, 20, 1206-1210.
    • (1977) J. Med. Chem. , vol.20 , pp. 1206-1210
    • Blair, T.1    Webb, G.A.2
  • 18
    • 0027076732 scopus 로고
    • Study of benzodiazepines receptor sites using combined QSAR-CoMFA approach
    • (b) Greco, G.; Novellino, E.; Silipo, C.; Vittoria, A. Study of Benzodiazepines Receptor Sites Using Combined QSAR-CoMFA Approach. Quant. Struct.-Act. Relat. 1992, 11, 461-477.
    • (1992) Quant. Struct.-Act. Relat. , vol.11 , pp. 461-477
    • Greco, G.1    Novellino, E.2    Silipo, C.3    Vittoria, A.4
  • 19
    • 0030067860 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship studies on benzodiazepine receptor binding of some nonbenzodiazepine series of ligands
    • (c) Gupta, S. P.; Paleti, A. Quantitative Structure-Activity relationship Studies on Benzodiazepine Receptor Binding of Some Nonbenzodiazepine Series of Ligands. Quant. Struct.-Act. Relat. 1996, 15, 12-16.
    • (1996) Quant. Struct.-Act. Relat. , vol.15 , pp. 12-16
    • Gupta, S.P.1    Paleti, A.2
  • 20
    • 0001078492 scopus 로고
    • QSAR studies on drugs acting at the central nervous system
    • (d) Gupta, S. P. QSAR Studies on Drugs Acting at the Central Nervous System. Chem. Rev. 1989, 89, 1765-1800.
    • (1989) Chem. Rev. , vol.89 , pp. 1765-1800
    • Gupta, S.P.1
  • 21
    • 0001377523 scopus 로고
    • Recent advances in the molecular pharmacology of benzodiazepine receptors and the structure-activity relationships of their agonists and antagonists
    • Haefely, W.; Kyburz, E.; Gerecke, M.; Möhler, H. Recent Advances in the Molecular Pharmacology of Benzodiazepine Receptors and the Structure-Activity Relationships of their Agonists and Antagonists. Adv. Drug Res. 1985, 14, 165-322.
    • (1985) Adv. Drug Res. , vol.14 , pp. 165-322
    • Haefely, W.1    Kyburz, E.2    Gerecke, M.3    Möhler, H.4
  • 22
    • 0029831311 scopus 로고    scopus 로고
    • Syntheses, pharmacological evaluation and molecular modelling of substituted 6-alkoxyimidazo[1,2-b]-pyridazines as new ligands for the benzodiazepine receptor
    • Harrison, P. W.; Barlin, G. B.; Davies, L. P.; Ireland, S. J.; Matyus, P.; Wong, M. G. Syntheses, pharmacological evaluation and molecular modelling of substituted 6-alkoxyimidazo[1,2-b]-pyridazines as new ligands for the benzodiazepine receptor. Eur. J. Med. Chem. 1996, 31, 651-662.
    • (1996) Eur. J. Med. Chem. , vol.31 , pp. 651-662
    • Harrison, P.W.1    Barlin, G.B.2    Davies, L.P.3    Ireland, S.J.4    Matyus, P.5    Wong, M.G.6
  • 23
    • 0026760092 scopus 로고
    • Substituted imidazo[1,2-β]pyridazines. New compounds with activity at central and peripheral benzodiazepine receptors
    • Davies, L. P.; Barlin, G. B.; Ireland, S. J.; Ngu, M. M. L. Substituted imidazo[1,2-β]pyridazines. New compounds with activity at central and peripheral benzodiazepine receptors. Biochem. Pharmacol. 1992, 44, 1555-1561.
    • (1992) Biochem. Pharmacol. , vol.44 , pp. 1555-1561
    • Davies, L.P.1    Barlin, G.B.2    Ireland, S.J.3    Ngu, M.M.L.4
  • 24
    • 0001443012 scopus 로고
    • Imidazo-[1,2-β]pyridazines. XVII* synthesis and central nervous system activity of some 6-(alkylthio and chloro)-3-(methoxy, unsubstituted and benzamidomethyl)-2-aryl-imidazo[1,2-β]pyridazines containing methoxy, methylenedioxy and methyl substituents
    • Barlin, G. B.; Davies, L. P.; Davis, R. A.; Harrison, P. W. Imidazo-[1,2-β]pyridazines. XVII* Synthesis and central nervous system activity of some 6-(alkylthio and chloro)-3-(methoxy, unsubstituted and benzamidomethyl)-2-aryl-imidazo[1,2-β]pyridazines containing methoxy, methylenedioxy and methyl substituents. Aust. J. Chem. 1994, 47, 2001-2012.
    • (1994) Aust. J. Chem. , vol.47 , pp. 2001-2012
    • Barlin, G.B.1    Davies, L.P.2    Davis, R.A.3    Harrison, P.W.4
  • 25
    • 0027196992 scopus 로고
    • Structure-activity relationship studies at the benzodiazepine receptor (BzR): A comparison of the substituent effects of pyrazoloquinoline analogues
    • Fryer, R. I.; Zhang, P.; Rios, R.; Gu, Z.-Q.; Basile, A. S.; Skolnick, P. Structure-activity relationship studies at the benzodiazepine receptor (BzR): A comparison of the substituent effects of pyrazoloquinoline analogues. J. Med. Chem. 1993, 36, 1669-1673.
    • (1993) J. Med. Chem. , vol.36 , pp. 1669-1673
    • Fryer, R.I.1    Zhang, P.2    Rios, R.3    Gu, Z.-Q.4    Basile, A.S.5    Skolnick, P.6
  • 26
    • 0028958634 scopus 로고
    • Computer-aided molecular modelling, synthesis and biological evaluation of 8-(benzyloxy)-2-phenylpyrazolo[4,3-c]-quinoline as a novel benzodiazepine receptor agonist ligand
    • Wang, C.-G.; Langer, T.; Kamath, P. G.; Gu, Z.-Q.; Skolnick, P.; Fryer, R. I. Computer-aided molecular modelling, synthesis and biological evaluation of 8-(benzyloxy)-2-phenylpyrazolo[4,3-c]-quinoline as a novel benzodiazepine receptor agonist ligand. J. Med. Chem. 1995, 38, 950-957.
    • (1995) J. Med. Chem. , vol.38 , pp. 950-957
    • Wang, C.-G.1    Langer, T.2    Kamath, P.G.3    Gu, Z.-Q.4    Skolnick, P.5    Fryer, R.I.6
  • 27
    • 0025230535 scopus 로고
    • Structural requirements for agonist actions at the benzodiazepine receptor: Studies with analogues of 6-(benzyloxy)-4-(methoxymethyl)-β-carboline-3-carboxylic acid ethyl ester
    • Hollinshead, S. P.; Trudell, M. L.; Skolnick, P.; Cook, J. M. Structural requirements for agonist actions at the benzodiazepine receptor: studies with analogues of 6-(benzyloxy)-4-(methoxymethyl)-β-carboline-3-carboxylic acid ethyl ester. J. Med. Chem. 1990, 33, 1062-1069.
    • (1990) J. Med. Chem. , vol.33 , pp. 1062-1069
    • Hollinshead, S.P.1    Trudell, M.L.2    Skolnick, P.3    Cook, J.M.4
  • 28
    • 0023752682 scopus 로고
    • Synthesis of novel 3-substituted b-carbolines as benzodiazepine receptor ligands: Probing the benzodiazepine pharmacophore
    • Allen, M. S.; Hagen, T. J.; Trudell, M. L.; Codding, P. W.; Skolnick, P.; Cook, J. M. Synthesis of novel 3-substituted b-carbolines as benzodiazepine receptor ligands: Probing the benzodiazepine pharmacophore. J. Med. Chem. 1988, 31, 1854-1861.
    • (1988) J. Med. Chem. , vol.31 , pp. 1854-1861
    • Allen, M.S.1    Hagen, T.J.2    Trudell, M.L.3    Codding, P.W.4    Skolnick, P.5    Cook, J.M.6
  • 29
    • 0019961134 scopus 로고
    • 2-arylpyrazolo[4,3-c]-quinolin-3-ones: Novel agonist, partial agonist and antagonist benzodiazepines
    • Yokoyama, N.; Ritter, B.; Neubert, A. D. 2-Arylpyrazolo[4,3-c]-quinolin-3-ones: Novel agonist, partial agonist and antagonist benzodiazepines. J. Med. Chem. 1982, 26, 337-339.
    • (1982) J. Med. Chem. , vol.26 , pp. 337-339
    • Yokoyama, N.1    Ritter, B.2    Neubert, A.D.3
  • 32
    • 0026615203 scopus 로고
    • Novel functional ml selective muscarinic agonists. 2. Synthesis and structure-activity relationships of 3-pyrazinyl-1,2,5,6-tetrahydro-1-methylpyridines. Construction of a molecular model for the M1 pharmacophore
    • Ward, J. S.; Merritt, L.; Klimkowski, V. J.; Lamb, M. L.; Mitch, C. H.; Bymaster, F. P.; Sawyer, B.; Shannon, H. E.; Olesen, P. H.; Honoré, T.; Sheardown, M. J.; Sauerberg, P. Novel functional Ml selective muscarinic agonists. 2. Synthesis and structure-activity relationships of 3-pyrazinyl-1,2,5,6-tetrahydro-1-methylpyridines. Construction of a molecular model for the M1 pharmacophore. J. Med. Chem. 1992, 35, 4011-4019.
    • (1992) J. Med. Chem. , vol.35 , pp. 4011-4019
    • Ward, J.S.1    Merritt, L.2    Klimkowski, V.J.3    Lamb, M.L.4    Mitch, C.H.5    Bymaster, F.P.6    Sawyer, B.7    Shannon, H.E.8    Olesen, P.H.9    Honoré, T.10    Sheardown, M.J.11    Sauerberg, P.12
  • 35
    • 0026062275 scopus 로고
    • Muscarinic cholinergic agonists and antagonists of the 3-3-alkyl-1,2,4-oxadiazol-5-yl-1,2,5,6-tetrahydropyridine type. Synthesis and structure-activity relationships
    • Sauerberg, P.; Kindtlet, J. W.; Nielsen, L.; Sheardown, M. J.; Honoré, T. Muscarinic Cholinergic Agonists and Antagonists of the 3-(3-Alkyl-1,2,4-oxadiazol-5-yl-1,2,5,6-Tetrahydropyridine Type. Synthesis and Structure-Activity Relationships. J. Med. Chem. 1991, 34, 687-692.
    • (1991) J. Med. Chem. , vol.34 , pp. 687-692
    • Sauerberg, P.1    Kindtlet, J.W.2    Nielsen, L.3    Sheardown, M.J.4    Honoré, T.5
  • 37
    • 0000513993 scopus 로고
    • Artificial neural networks: Application and chance effects for QSAR data analysis
    • Manallack, D. T.; Livingstone, D. J. Artificial Neural Networks: Application and Chance Effects for QSAR Data Analysis. Med. Chem. Res. 1992, 2, 181-190.
    • (1992) Med. Chem. Res. , vol.2 , pp. 181-190
    • Manallack, D.T.1    Livingstone, D.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.