메뉴 건너뛰기




Volumn 41, Issue 3-6, 2001, Pages 1218-1227

Toward an Optimal Procedure for Variable Selection and QSAR Model Building

Author keywords

[No Author keywords available]

Indexed keywords

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) TECHNIQUES;

EID: 0035438386     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010291a     Document Type: Article
Times cited : (182)

References (56)
  • 1
    • 0005910987 scopus 로고
    • The correlation of biological activity of plant growth regulators and chloromycetin derivatives with Hammett constants and partition coefficients
    • Hansch, C.; Muir, R. M.; Fujita, T.; Maloney, P. P.; Geiger, F.; Streich, M. The correlation of biological activity of plant growth regulators and chloromycetin derivatives with Hammett constants and partition coefficients. J. Am. Chem. Soc. 1963, 85, 2817-2824.
    • (1963) J. Am. Chem. Soc. , vol.85 , pp. 2817-2824
    • Hansch, C.1    Muir, R.M.2    Fujita, T.3    Maloney, P.P.4    Geiger, F.5    Streich, M.6
  • 3
    • 0003257749 scopus 로고
    • The Hydrophobic Fragmental Constants. Its Derivation and Application. A Means of Characterizing Membrane Systems
    • Nauta, W. T., Rekker, R. F., Eds.; Elsevier: New York
    • Rekker, R. F. The Hydrophobic Fragmental Constants. Its Derivation and Application. A Means of Characterizing Membrane Systems. In Pharmacochemistry Library; Nauta, W. T., Rekker, R. F., Eds.; Elsevier: New York, 1977; Vol. 1.
    • (1977) Pharmacochemistry Library , vol.1
    • Rekker, R.F.1
  • 4
    • 0000805679 scopus 로고
    • The molecular connectivity Chi Indexes and Kappa Shape Indexes in structure-Property Modeling
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers
    • Hall, L. H.; Kier, L. B. The molecular connectivity Chi Indexes and Kappa Shape Indexes in structure-Property Modeling. In Reviews in computational chemistry II; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: 1991; pp 367-422.
    • (1991) Reviews in Computational Chemistry II , pp. 367-422
    • Hall, L.H.1    Kier, L.B.2
  • 5
    • 0001895041 scopus 로고
    • Chapman, N. B., Shorter, J., Eds.; Plenum: New York
    • Exner, O. In Advances in Free Energy Relationships; Chapman, N. B., Shorter, J., Eds.; Plenum: New York, 1972; p 1.
    • (1972) Advances in Free Energy Relationships , pp. 1
    • Exner, O.1
  • 6
    • 0000910008 scopus 로고
    • Ariens, E. J., Ed.; Academic Press: New York
    • Verloop, A.; Hoogenstraaten, W.; Tipker, J. In Drug Design; Ariens, E. J., Ed.; Academic Press: New York, 1976; Vol. VII, p 165.
    • (1976) Drug Design , vol.7 , pp. 165
    • Verloop, A.1    Hoogenstraaten, W.2    Tipker, J.3
  • 7
    • 0000481568 scopus 로고    scopus 로고
    • Development and Validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies
    • Waller, C. L.; Bradley, M. P. Development and Validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies. J. Chem. Inf. Comput. Sci. 1999, 39, 345-355.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 345-355
    • Waller, C.L.1    Bradley, M.P.2
  • 8
    • 0000805679 scopus 로고
    • The molecular connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers
    • Hall, L. H.; Kier, L. B. The molecular connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling. In Review in Computational Chemistry II; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: 1991; pp 367-422.
    • (1991) Review in Computational Chemistry II , pp. 367-422
    • Hall, L.H.1    Kier, L.B.2
  • 9
    • 0023751431 scopus 로고
    • Comparative Molecular Field Analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier oriteins
    • Cramer, R. D.; Patterson, D, E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier oriteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 10
    • 0032015070 scopus 로고    scopus 로고
    • Mining the NCI anticancer drug discovery databases: Genetic function approximation for the QSAR study of anticancer ellipticine analogues
    • Shi, L. M.; Fan, Y.; Myers, T. G.; O'Connor, P. M.; Paull, K. D.; Friend, S. H.; Weinstein, J. N. Mining the NCI anticancer drug discovery databases: genetic function approximation for the QSAR study of anticancer ellipticine analogues. J. Chem. Inf. Comput. Sci. 1998, 38, 2 189-99.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , Issue.2 , pp. 189-199
    • Shi, L.M.1    Fan, Y.2    Myers, T.G.3    O'Connor, P.M.4    Paull, K.D.5    Friend, S.H.6    Weinstein, J.N.7
  • 11
    • 0346193028 scopus 로고
    • Partek Incorporated, Partek Analysis and Recognition technologies, Copyright
    • Partek Pro 2000. Partek Incorporated, Partek Analysis and Recognition technologies, Copyright 1993-1999.
    • (1993) Partek Pro 2000
  • 12
    • 0031084988 scopus 로고    scopus 로고
    • GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists
    • Hasegawa, K.; Miyashita, Y.; Funatsu, K. GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists. J. Chem. Inf. Comput. Sci. 1997, 37, 2, 306-310.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , Issue.2 , pp. 306-310
    • Hasegawa, K.1    Miyashita, Y.2    Funatsu, K.3
  • 13
    • 0001491806 scopus 로고    scopus 로고
    • GA strategy for variable selection in QSAR studies: GA-PLS and D-optimal Designs for predcitive QSAR model
    • Hasegawa, K.; Miyashita, Y.; Funatsu, K. GA strategy for variable selection in QSAR studies: GA-PLS and D-optimal Designs for predcitive QSAR model. J. Mol. Struct. (THEOCHEM) 1998, 425, 255-262.
    • (1998) J. Mol. Struct. (THEOCHEM) , vol.425 , pp. 255-262
    • Hasegawa, K.1    Miyashita, Y.2    Funatsu, K.3
  • 14
    • 0032012086 scopus 로고    scopus 로고
    • Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches
    • Cho SJ, Zheng W, Tropsha A. Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches. J. Chem. Inf. Comput. Sci. 1998, 38, 2, 259-268.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , Issue.2 , pp. 259-268
    • Cho, S.J.1    Zheng, W.2    Tropsha, A.3
  • 15
    • 0000378338 scopus 로고    scopus 로고
    • Novel Variable Selection Quantitative Structure-Property relationships approach based on the k-nearest neighbor principle
    • Zheng W.; Tropsha, A. Novel Variable Selection Quantitative Structure-Property relationships approach based on the k-nearest neighbor principle. J. Inf. Comput. Sci. 2000, 40, 185-194.
    • (2000) J. Inf. Comput. Sci. , vol.40 , pp. 185-194
    • Zheng, W.1    Tropsha, A.2
  • 16
    • 0030472786 scopus 로고    scopus 로고
    • Genetic Neural Networks for quantitative structure-activity relationships: Improvement and application of Benzodiazepine affinity for Benzodiazepine/GABa A receptor
    • So, S. S.; Karplus, M. Genetic Neural Networks for quantitative structure-activity relationships: improvement and application of Benzodiazepine affinity for Benzodiazepine/GABA A receptor. J. Med. Chem. 1996, 39, 5246-5256.
    • (1996) J. Med. Chem. , vol.39 , pp. 5246-5256
    • So, S.S.1    Karplus, M.2
  • 17
    • 0018709674 scopus 로고
    • Chance factors in Studies of quantitative Structure-Activity Relationships
    • Topliss, J. G.; Edwards, R. P. Chance factors in Studies of quantitative Structure-Activity Relationships. J. Med. Chem. 1979, 22, 1238-1244.
    • (1979) J. Med. Chem. , vol.22 , pp. 1238-1244
    • Topliss, J.G.1    Edwards, R.P.2
  • 20
    • 0002472452 scopus 로고
    • Genetic algorithms and Optimal allocations of trails
    • Holland J. H. Genetic algorithms and Optimal allocations of trails. SIAM. J. Computing 1973, 2, 2, 88-105.
    • (1973) SIAM. J. Computing , vol.2 , Issue.2 , pp. 88-105
    • Holland, J.H.1
  • 24
    • 0000646059 scopus 로고
    • Learning internal representations by error propagation
    • Rumelhart, D. E., McClelland, J. L., and the PDP Research Group, Eds.; The MIT Press: Cambridge, MA
    • Rumelhart, D. E.; Hinton G. E.; Williams R. J. Learning internal representations by error propagation. In Parallel Distributed Processing; Rumelhart, D. E., McClelland, J. L., and the PDP Research Group, Eds.; The MIT Press: Cambridge, MA, 1986; pp 318-362.
    • (1986) Parallel Distributed Processing , pp. 318-362
    • Rumelhart, D.E.1    Hinton, G.E.2    Williams, R.J.3
  • 26
    • 0026399658 scopus 로고
    • Classifying cells for cancer diagnosis using neural networks
    • Moallemi, C. Classifying cells for cancer diagnosis using neural networks. IEEE EXPERT; 1991; pp 8-12.
    • (1991) IEEE EXPERT , pp. 8-12
    • Moallemi, C.1
  • 28
    • 0025838017 scopus 로고
    • Application of neural network computing in pharmaceutical product development
    • Hussain, A. S.; Yu, X.; Johnson R. D. Application of neural network computing in pharmaceutical product development. Pharm. Res. 1991, 8, 1248-1252.
    • (1991) Pharm. Res. , vol.8 , pp. 1248-1252
    • Hussain, A.S.1    Yu, X.2    Johnson, R.D.3
  • 29
    • 0027052238 scopus 로고
    • Neural networks in pharmacodynamic modeling. Is current modeling practice of complex kinetic systems at a dead end?
    • Veng-Pedersen, P.; Modi, N. B. Neural networks in pharmacodynamic modeling. Is current modeling practice of complex kinetic systems at a dead end? J. Pharmacokinet. Biopharm. 1992, 20, 397-412.
    • (1992) J. Pharmacokinet. Biopharm. , vol.20 , pp. 397-412
    • Veng-Pedersen, P.1    Modi, N.B.2
  • 30
    • 0000224181 scopus 로고
    • Neural network computation of nonlinear pharmacological effects from concentration of drug in the central compartment independent of equilibrium status
    • Erb, R. J. Neural network computation of nonlinear pharmacological effects from concentration of drug in the central compartment independent of equilibrium status. Pharm. Res. 1992, 9, 293.
    • (1992) Pharm. Res. , vol.9 , pp. 293
    • Erb, R.J.1
  • 31
    • 0001377523 scopus 로고
    • Recent advances in the molecular pharmacology of benzodiazepine receptors and the structure-activity relationships of their agonist and antagonists
    • Haefely, W.; Kyburz, E.; Gegecke, M; Möhloer, H. Recent advances in the molecular pharmacology of benzodiazepine receptors and the structure-activity relationships of their agonist and antagonists. Adv. Drug Res. 1985, 14, 165-322.
    • (1985) Adv. Drug Res. , vol.14 , pp. 165-322
    • Haefely, W.1    Kyburz, E.2    Gegecke, M.3    Möhloer, H.4
  • 32
    • 0034054172 scopus 로고    scopus 로고
    • A comparative Molecular Field Analysis of Inhibitors of Tubulin Polymerization
    • Weigt, M.; Weise M. A comparative Molecular Field Analysis of Inhibitors of Tubulin Polymerization. QSAR J. 19(2), 2000, 142-148.
    • (2000) QSAR J. , vol.19 , Issue.2 , pp. 142-148
    • Weigt, M.1    Weise, M.2
  • 33
    • 0003622978 scopus 로고
    • Sejnowski, T. J., Hinton, G. E., Touretzky, D. S., Eds.: Connectionist Model Summer School, Morgan Kaufmann: San Mateo, CA
    • Fahlman, S. E. In Faster-learning variations on back-propagation: An empirical study, Sejnowski, T. J., Hinton, G. E., Touretzky, D. S., Eds.: Connectionist Model Summer School, Morgan Kaufmann: San Mateo, CA, 1988.
    • (1988) Faster-learning Variations on Back-propagation: An Empirical Study
    • Fahlman, S.E.1
  • 34
    • 0028036429 scopus 로고
    • Antitumor agents 155, Synthesis and biological evaluation of 3′,6,7-substituted 2-phenyl-4-quinolones as antimicrotubule agents
    • Li,. L.; Wang, H. K.; Kuo, S. C.; Wu, T. S.; Lednicer, D.; Lin C. M.;. Hamel, E.; Lee, K. H. Antitumor agents 155, Synthesis and biological evaluation of 3′,6,7-substituted 2-phenyl-4-quinolones as antimicrotubule agents. J. Med. Chem. 1994, 37, 3400-3407.
    • (1994) J. Med. Chem. , vol.37 , pp. 3400-3407
    • Li, L.1    Wang, H.K.2    Kuo, S.C.3    Wu, T.S.4    Lednicer, D.5    Lin, C.M.6    Hamel, E.7    Lee, K.H.8
  • 35
    • 0030738726 scopus 로고    scopus 로고
    • Antitumor agents 174. 2′,3′,4′,5,6,7-substituted 2-phenyl-1,8-naphthyridin-4-ones: Their synthesis, cytotoxicity, and inhibition of tubulin polymerization
    • Chen K.; Kuo, S. C.; Hsieh, M. C.; Mauger, A.; Lin C. M.; Hamel, E.; Lee, K.-H. Antitumor agents 174. 2′,3′,4′,5,6,7-substituted 2-phenyl-1,8-naphthyridin-4-ones: their synthesis, cytotoxicity, and inhibition of tubulin polymerization. J. Med. Chem. 1997, 40, 2266-2275.
    • (1997) J. Med. Chem. , vol.40 , pp. 2266-2275
    • Chen, K.1    Kuo, S.C.2    Hsieh, M.C.3    Mauger, A.4    Lin, C.M.5    Hamel, E.6    Lee, K.-H.7
  • 36
    • 0033518275 scopus 로고    scopus 로고
    • Designing libraries with CNS activity
    • Ajay, B. W. B.; Murcko, M. A. Designing libraries with CNS activity. J. Med. Chem. 1999, 42, 24 4942-51.
    • (1999) J. Med. Chem. , vol.42 , Issue.24 , pp. 4942-4951
    • Ajay, B.W.B.1    Murcko, M.A.2
  • 37
    • 0032410164 scopus 로고    scopus 로고
    • Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors
    • van de Waterbeemd, H.; Camenisch, G.; Folkers, G.; Chretien, J. R.; Raevsky, O. A. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. J. Drug. Target. 1998, 6, 2, 151-65.
    • (1998) J. Drug. Target , vol.6 , Issue.2 , pp. 151-165
    • Van De Waterbeemd, H.1    Camenisch, G.2    Folkers, G.3    Chretien, J.R.4    Raevsky, O.A.5
  • 38
    • 0031695039 scopus 로고    scopus 로고
    • Blood-brain barrier permeation: Molecular parameters governing passive diffusion
    • Fisher, H.; Gottschlich R.; Seeling A. Blood-brain barrier permeation: molecular parameters governing passive diffusion. J. Membr. Biol. 1998, 165, 3, 201-11.
    • (1998) J. Membr. Biol. , vol.165 , Issue.3 , pp. 201-211
    • Fisher, H.1    Gottschlich, R.2    Seeling, A.3
  • 39
    • 0031827249 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of brain-blood partitioning of organic solutes using MolSurf parametrization and PLS statistics
    • Norinder, U.; Sjöberg, P.; Osterberg, T. Theoretical calculation and prediction of brain-blood partitioning of organic solutes using MolSurf parametrization and PLS statistics. J. Pharm. Sci. 1998, 87, 8, 952-959.
    • (1998) J. Pharm. Sci. , vol.87 , Issue.8 , pp. 952-959
    • Norinder, U.1    Sjöberg, P.2    Osterberg, T.3
  • 41
    • 0011964015 scopus 로고    scopus 로고
    • Distributed by Tripos, Inc. on behalf of the Laboratory of Molecular Graphics and theoretical Modeling, College of Pharmacy, University of Texas at Austin; Austin, TX
    • DiverseSolutions v 3.0.2, Distributed by Tripos, Inc. on behalf of the Laboratory of Molecular Graphics and theoretical Modeling, College of Pharmacy, University of Texas at Austin; Austin, TX, 1997.
    • (1997) DiverseSolutions v 3.0.2
  • 42
    • 0347454352 scopus 로고    scopus 로고
    • Molecular Operating Environment, Chemical Computing Group Inc.: Copyright
    • MOE 2000.02. Molecular Operating Environment, Chemical Computing Group Inc.: Copyright 1997-2000.
    • (1997) MOE 2000.02
  • 43
    • 0346823592 scopus 로고    scopus 로고
    • PGAPack Parallel, Genetic Algorithm library, Nevine D., Mathematics and Computer Science Division at Argonne National Laboratory: Aragone, IL
    • PGAPack Parallel, Genetic Algorithm library, Nevine D., Mathematics and Computer Science Division at Argonne National Laboratory: Aragone, IL.
  • 44
    • 0033192629 scopus 로고    scopus 로고
    • For classification and predictive purposes, simulated neural networks (SNNs; more often called artificial neural networks, ANNs) offer a powerful alternative to traditional statistical analyses
    • Malmgren, H. For classification and predictive purposes, simulated neural networks (SNNs; more often called artificial neural networks, ANNs) offer a powerful alternative to traditional statistical analyses [letter]. Epilepsia 1999, 40, 9, 1323-4.
    • (1999) Epilepsia , vol.40 , Issue.9 , pp. 1323-1324
    • Malmgren, H.1
  • 45
    • 0032112107 scopus 로고    scopus 로고
    • Prediction of Human Intestinal Apsorption of Drugs Compounds from Molecular Structure
    • Wessel, M. D.; Jurs, P. C.; Tolan, J. W.; Muskal, S. M. Prediction of Human Intestinal Apsorption of Drugs Compounds from Molecular Structure J. Chem. Inf. Comput. Sci. 1998, 38, 726-735.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 726-735
    • Wessel, M.D.1    Jurs, P.C.2    Tolan, J.W.3    Muskal, S.M.4
  • 46
    • 0001752280 scopus 로고    scopus 로고
    • Prediction of Hydroxyl radical rate constants from molecular structure
    • Bakken G. A.: Jurs P. C. Prediction of Hydroxyl radical rate constants from molecular structure. J. Chem. Inf. Comput. Sci. 1999, 39, 1064-1075.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1064-1075
    • Bakken, G.A.1    Jurs, P.C.2
  • 47
    • 0001447184 scopus 로고
    • Neural Network studies. 1. Comparison of overfitting and overtraining
    • Tetko, I. V.; Livingstone, D. J.; Luil, A. I. Neural Network studies. 1. Comparison of overfitting and overtraining. J. Chem. Inf. Comput. Sci. 1995, 35, 826-833.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 826-833
    • Tetko, I.V.1    Livingstone, D.J.2    Luil, A.I.3
  • 49
    • 0029065819 scopus 로고
    • A receptors using artificial neural networks
    • A receptors using artificial neural networks. J. Med. Chem. 1995, 38, 4, 715-724.
    • (1995) J. Med. Chem. , vol.38 , Issue.4 , pp. 715-724
    • Maddalena, D.J.1    Johnston, G.A.2
  • 50
    • 0002483594 scopus 로고    scopus 로고
    • Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling
    • Bono L.; Nenad T. Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling. J. Chem. Inf. Comput. Sci. 1999, 39, 121-132.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 121-132
    • Bono, L.1    Nenad, T.2
  • 51
    • 0021186814 scopus 로고
    • Theoretical structure-activity studies of benzodiazepine analogues
    • Loew, G. H.; Nienow, J. R.; Poulsen, M. Theoretical structure-activity studies of benzodiazepine analogues. Mol. Pharmacol. 1984, 26, 19-34.
    • (1984) Mol. Pharmacol. , vol.26 , pp. 19-34
    • Loew, G.H.1    Nienow, J.R.2    Poulsen, M.3
  • 52
    • 0027076732 scopus 로고
    • Study of benzodiazepines receptor sites using a combined QSAR-CoMFA approach
    • Greco, G.; Novellino, E,; Silipo, C.; Vittoria, A. Study of benzodiazepines receptor sites using a 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
  • 53
    • 0025314050 scopus 로고
    • Modeling the benzodiazepine receptor binding site by the general three-dimensional structure-directed quantitative structure-activity relationship method REMOTEDISC
    • Ghose, A. K.; Crippen, G. M. Modeling the benzodiazepine receptor binding site by the general three-dimensional structure-directed quantitative structure-activity relationship method REMOTEDISC. Mol Pharmacol. 1990, 37, 725-734.
    • (1990) Mol Pharmacol. , vol.37 , pp. 725-734
    • Ghose, A.K.1    Crippen, G.M.2
  • 54
    • 0031804793 scopus 로고    scopus 로고
    • Holographic QSAR of Benzodiazepines
    • Winkler, D. A.; Burden, F. R. Holographic QSAR of Benzodiazepines. QSAR J. 1998, 17, 224-231.
    • (1998) QSAR J. , vol.17 , pp. 224-231
    • Winkler, D.A.1    Burden, F.R.2
  • 55
    • 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. QSAR J. 1998, 17, 14-19.
    • (1998) QSAR J. , vol.17 , pp. 14-19
    • Winkler, D.A.1    Burden, F.R.2    Watkins, A.J.R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.