메뉴 건너뛰기




Volumn 40, Issue 5, 2000, Pages 1160-1168

Unsupervised forward selection: A method for eliminating redundant variables

Author keywords

[No Author keywords available]

Indexed keywords

PYRETHROID; STEROID;

EID: 0034265479     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000384c     Document Type: Article
Times cited : (169)

References (32)
  • 1
    • 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, 1238-44.
    • (1979) J. Med. Chem. , vol.22 , pp. 1238-1244
    • Topliss, J.G.1    Edwards, R.P.2
  • 2
    • 0026356269 scopus 로고
    • Pattern Recognition Methods for use in Rational Drug Design
    • Molecular Design and Modeling: Concepts and Applications; Langone, J. J., Ed.; Academic Press
    • Livingstone, D. J. Pattern Recognition Methods for use in Rational Drug Design. In Molecular Design and Modeling: Concepts and Applications; Langone, J. J., Ed.; Academic Press: 1991; Vol. 203 of Methods in Enzymology, pp 613-638.
    • (1991) Methods in Enzymology , vol.203 , pp. 613-638
    • Livingstone, D.J.1
  • 4
    • 0024349286 scopus 로고
    • Corchop - An Interactive Routine for the Dimension Reduction of Large QSAR Data Sets
    • Livingstone, D. J.; Rahr, E. Corchop - An Interactive Routine for the Dimension Reduction of Large QSAR Data Sets. Quant. Struct-Act. Relat. 1989, 8, 103-8.
    • (1989) Quant. Struct-Act. Relat. , vol.8 , pp. 103-108
    • Livingstone, D.J.1    Rahr, E.2
  • 5
    • 84987070573 scopus 로고
    • Systematic QSAR Procedures with Quantum Chemical Descriptors
    • Kikuchi, O. Systematic QSAR Procedures with Quantum Chemical Descriptors. Quant. Struct-Act. Relat. 1987, 6, 179-84.
    • (1987) Quant. Struct-Act. Relat. , vol.6 , pp. 179-184
    • Kikuchi, O.1
  • 6
    • 0031305152 scopus 로고    scopus 로고
    • Use of topostructural, topochemical, and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach
    • Gute, B. D.; Basak, S. C. Use of topostructural, topochemical, and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach. SAR QSAR Environ. Res. 1997, 7, 117-131.
    • (1997) SAR QSAR Environ. Res. , vol.7 , pp. 117-131
    • Gute, B.D.1    Basak, S.C.2
  • 7
    • 0000610487 scopus 로고    scopus 로고
    • Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies
    • Stanton, D. T. Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies. J. Chem. Inf. Comput. Sci. 1999, 39, 11-20.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 11-20
    • Stanton, D.T.1
  • 10
    • 0032735695 scopus 로고    scopus 로고
    • Neural networks in drug discovery: Have they lived up to their promise?
    • Manallack, D. T.; Livingstone, D. J. Neural networks in drug discovery: have they lived up to their promise? Eur. J. Med. Chem. 1999, 34, 195-208.
    • (1999) Eur. J. Med. Chem. , vol.34 , pp. 195-208
    • Manallack, D.T.1    Livingstone, D.J.2
  • 11
    • 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
  • 12
    • 84987138238 scopus 로고
    • The Structure-Activity Relationships of Pyrethioid Insecticides. 1. A Novel Approach Based upon the use of Multivariate QSAR and Computational Chemistry
    • Ford M. G.; Greenwood R.; Turner C. H.; Hudson B.; Livingstone D. J. The Structure-Activity Relationships of Pyrethioid Insecticides. 1. A Novel Approach Based upon the use of Multivariate QSAR and Computational Chemistry. Pestic. Sci. 1989, 27, 305-326.
    • (1989) Pestic. Sci. , vol.27 , pp. 305-326
    • Ford, M.G.1    Greenwood, R.2    Turner, C.H.3    Hudson, B.4    Livingstone, D.J.5
  • 14
    • 84955162834 scopus 로고
    • Continuum Regression: A New Algorithm for prediction of Biological Activity
    • Advanced Computer-Assisted techniques in Drug Discovery; van de Waterbeemd, H., Ed.; VCH: Weinheim, New York
    • Malpass, J. A.; Salt, D. W.; Ford, M. G.; Wynn, E. W.; Livingstone, D. J. Continuum Regression: A New Algorithm for prediction of Biological Activity. In Advanced Computer-Assisted techniques in Drug Discovery; van de Waterbeemd, H., Ed.; VCH: Weinheim, New York, 1994; Vol. 3 of Methods and Principles in Medicinal Chemistry, pp 163-189.
    • (1994) Methods and Principles in Medicinal Chemistry , vol.3 , pp. 163-189
    • Malpass, J.A.1    Salt, D.W.2    Ford, M.G.3    Wynn, E.W.4    Livingstone, D.J.5
  • 15
    • 85037445816 scopus 로고    scopus 로고
    • PARAGON drug design software, Centre for Molecular Design, University of Portsmouth
    • PARAGON drug design software, Centre for Molecular Design, University of Portsmouth (http://www.cmd.port.ac.uk/webdocs/paragon.html).
  • 18
    • 3743120767 scopus 로고
    • Joint Eigenvector Regression and Alternating Conditional Expectations
    • Silipo, C., Vittoria, A., Eds.; Elsevier Science Publishers: Amsterdam
    • Forina, M.; Mosti, L. Joint Eigenvector Regression and Alternating Conditional Expectations. In QSAR: Rational Approaches to the Design of Bioactive Compounds; Silipo, C., Vittoria, A., Eds.; Elsevier Science Publishers: Amsterdam, 1991; pp 181-4.
    • (1991) QSAR: Rational Approaches to the Design of Bioactive Compounds , pp. 181-184
    • Forina, M.1    Mosti, L.2
  • 19
    • 0028344873 scopus 로고
    • On Identifying Likely Determinants of Biological Activity in High-Dimensional QSAR
    • McFarland, J. W.; Gans, D. J. On Identifying Likely Determinants of Biological Activity in High-Dimensional QSAR. Quant. Struct.-Act. Relat. 1994, 13, 11-17.
    • (1994) Quant. Struct.-Act. Relat. , vol.13 , pp. 11-17
    • McFarland, J.W.1    Gans, D.J.2
  • 20
    • 0027050056 scopus 로고
    • Generalized Single Class Discrimination (GSCD) - A New Method for the Analysis of Embedded Structure-Activity Relationships
    • Rose, V. S.; Wood, J.; MacFie, H. J. H. Generalized Single Class Discrimination (GSCD) - A New Method for the Analysis of Embedded Structure-Activity Relationships. Quant. Struct.-Act. Relat. 1992, 11, 492-504.
    • (1992) Quant. Struct.-Act. Relat. , vol.11 , pp. 492-504
    • Rose, V.S.1    Wood, J.2    MacFie, H.J.H.3
  • 21
    • 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. 854-66.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 854-866
    • Rogers, D.1    Hopfinger, A.J.2
  • 22
    • 0025981114 scopus 로고
    • An Application of Unsupervised Neural Network Methodology (Kohonen Topology Preserving Mapping) to QSAR Analysis
    • Rose, V. S.; Croall, I. F.; MacFie, H. J. H. An Application of Unsupervised Neural Network Methodology (Kohonen Topology Preserving Mapping) to QSAR Analysis. Quant. Struct.-Act. Relat. 1991, 10, 6-15.
    • (1991) Quant. Struct.-Act. Relat. , vol.10 , pp. 6-15
    • Rose, V.S.1    Croall, I.F.2    MacFie, H.J.H.3
  • 23
    • 0028046665 scopus 로고
    • Variable Selection in QSAR Studies. 1. An Evolutionary Algorithm
    • Kubinyi, H. Variable Selection in QSAR Studies. 1. An Evolutionary Algorithm. Quant. Struct.-Act. Relat. 1994, 13, 285-94.
    • (1994) Quant. Struct.-Act. Relat. , vol.13 , pp. 285-294
    • Kubinyi, H.1
  • 24
    • 0000626789 scopus 로고    scopus 로고
    • Evolutionary Variable Selection in Regression and PLS Analyses
    • Kubinyi, H. Evolutionary Variable Selection in Regression and PLS Analyses. J. Chemometrics 1996, 10, 119-33.
    • (1996) J. Chemometrics , vol.10 , pp. 119-133
    • Kubinyi, H.1
  • 25
    • 0027416552 scopus 로고
    • The Use of Neural Networks for Variable Selection in QSAR Studies
    • Wikel, J. H.; Dow, E. R. The Use of Neural Networks for Variable Selection in QSAR Studies. Bioorg. Med. Chem. Lett. 1993, 3, 645-51.
    • (1993) Bioorg. Med. Chem. Lett. , vol.3 , pp. 645-651
    • Wikel, J.H.1    Dow, E.R.2
  • 26
    • 0028548591 scopus 로고
    • Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
    • Luke, B. T. Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 1279-87.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1279-1287
    • Luke, B.T.1
  • 27
    • 0028597381 scopus 로고
    • Variable Selection in QSAR Studies. 2. A Highly Efficient Combination of Systematic Search and Evolution
    • Kubinyi, H. Variable Selection In QSAR Studies. 2. A Highly Efficient Combination Of Systematic Search And Evolution. Quant. Struct.-Act. Relat. 1994, 13, 393-401.
    • (1994) Quant. Struct.-Act. Relat. , vol.13 , pp. 393-401
    • Kubinyi, H.1
  • 28
    • 0002839986 scopus 로고    scopus 로고
    • Genetic Algorithms in Feature Selection
    • Devillers, J., Ed.; Academic Press: London
    • Leardi, R. Genetic Algorithms in Feature Selection. In Genetic Algorithms in Molecular Modeling; Devillers, J., Ed.; Academic Press: London, 1996; pp 67-86.
    • (1996) Genetic Algorithms in Molecular Modeling , pp. 67-86
    • Leardi, R.1
  • 29
    • 0029970338 scopus 로고    scopus 로고
    • Evolutionary Optimization in Quantitative Structure-Activity Relationship: An Application of Genetic Neural Networks
    • So, S.-S.; Karplus, M. Evolutionary Optimization in Quantitative Structure-Activity Relationship: An Application of Genetic Neural Networks. J. Med. Chem. 1996, 39, 1521-30.
    • (1996) J. Med. Chem. , vol.39 , pp. 1521-1530
    • So, S.-S.1    Karplus, M.2
  • 30
    • 12444341467 scopus 로고    scopus 로고
    • Application of Self-Organizing Neural Networks with Active Neurons for QSAR studies
    • Gundertofte, K., Jørgensen, F. S., Eds.; Kluwer Academic/Plenum Publishers: New York
    • Kovalishyn, V. V.; Tetko, I. V.; Luik, A. I.; Ivakhnenko, A. G.; Livingstone, D. J. Application of Self-Organizing Neural Networks with Active Neurons for QSAR studies. In Molecular Modeling and Prediction of Bioactivity; Gundertofte, K., Jørgensen, F. S., Eds.; Kluwer Academic/Plenum Publishers: New York, 2000; pp 444-5.
    • (2000) Molecular Modeling and Prediction of Bioactivity , pp. 444-445
    • Kovalishyn, V.V.1    Tetko, I.V.2    Luik, A.I.3    Ivakhnenko, A.G.4    Livingstone, D.J.5
  • 32
    • 0013564534 scopus 로고
    • Computer program Suite for the Calculation, Storage and Manipulation of Molecular Property and Activity Descriptors
    • Glen, R. C.; Rose, V. S. Computer program Suite for the Calculation, Storage and Manipulation of Molecular Property and Activity Descriptors. J. Mol. Graph. 1987, 5, 79-86.
    • (1987) J. Mol. Graph. , vol.5 , pp. 79-86
    • Glen, R.C.1    Rose, V.S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.