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Volumn , Issue , 2010, Pages 60-93

Structure-activity relationships by autocorrelation descriptors and genetic algorithms

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EID: 84900068392     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.4018/978-1-61520-911-8.ch005     Document Type: Chapter
Times cited : (7)

References (106)
  • 1
    • 37049131942 scopus 로고
    • Analysis of structural characteristics large computer-based file. Part II. Atom-centred fragments
    • Adamson, G. W., Lynch, M. F., & Town, W. G. (1971). Analysis of Structural Characteristics Large Computer-based File. Part II. Atom-Centred Fragments. Journal of the Chemical Society, (C), 3702-3706.
    • (1971) Journal of the Chemical Society , Issue.C , pp. 3702-3706
    • Adamson, G.W.1    Lynch, M.F.2    Town, W.G.3
  • 2
    • 0016355478 scopus 로고
    • A new look at the statistical model identification
    • doi:10.1109/TAC.1974.1100705
    • Akaike, H. (1974). A New Look at the Statistical Model Identification. IEEE Transactions on Automatic Control, AC-19, 716-723. doi:10.1109/TAC.1974.1100705
    • (1974) IEEE Transactions on Automatic Control , vol.AC-19 , pp. 716-723
    • Akaike, H.1
  • 4
    • 0000113278 scopus 로고    scopus 로고
    • Use of topostructural, topochemical, and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach
    • doi:10.1021/ci960176d
    • Basak, S. C., Gute, B. D., & Grunwald, G. D. (1997). Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach. Journal of Chemical Information and Computer Sciences, 37, 651-655. doi:10.1021/ci960176d
    • (1997) Journal of Chemical Information and Computer Sciences , vol.37 , pp. 651-655
    • Basak, S.C.1    Gute, B.D.2    Grunwald, G.D.3
  • 5
    • 45949126191 scopus 로고
    • Topological indices: Their nature, mutual relatedness, and applications
    • In X.J.R.Avula, G. Leitmann, C. D. Jr. Mote, & E. Y. Rodin (Eds.), Oxford, UK: Pergamon Press
    • Basak, S. C., Magnuson, V. R., & Veith, G. D. (1987). Topological Indices: Their Nature, Mutual Relatedness, and Applications. In X.J.R.Avula, G. Leitmann, C. D. Jr. Mote, & E. Y. Rodin (Eds.), Mathematical Modelling in Science and Technology (pp. 300-305). Oxford, UK: Pergamon Press.
    • (1987) Mathematical Modelling in Science and Technology , pp. 300-305
    • Basak, S.C.1    Magnuson, V.R.2    Veith, G.D.3
  • 6
    • 0036025430 scopus 로고    scopus 로고
    • An alignment-independent versatile structure descriptor for QSAR and qspr based on the distribution of molecular features
    • doi:10.1021/ci990070t
    • Baumann, K. (2002). An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features. Journal of Chemical Information and Computer Sciences, 42, 26-35. doi:10.1021/ci990070t
    • (2002) Journal of Chemical Information and Computer Sciences , vol.42 , pp. 26-35
    • Baumann, K.1
  • 7
    • 0036062152 scopus 로고    scopus 로고
    • A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part i. Search algorithm, theory and simulations
    • doi:10.1002/cem.730
    • Baumann, K., Albert, H., & von Korff, M. (2002). A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations. Journal of Chemometrics, 16, 339-350. doi:10.1002/cem.730
    • (2002) Journal of Chemometrics , vol.16 , pp. 339-350
    • Baumann, K.1    Albert, H.2    von Korff, M.3
  • 8
    • 0343071989 scopus 로고
    • Information theory, distance matrix, and molecular branching
    • doi:10.1063/1.434593
    • Bonchev, D., & Trinajstic, N. (1977). Information Theory, Distance Matrix, and Molecular Branching. The Journal of Chemical Physics, 67, 4517-4533. doi:10.1063/1.434593
    • (1977) The Journal of Chemical Physics , vol.67 , pp. 4517-4533
    • Bonchev, D.1    Trinajstic, N.2
  • 10
    • 0021363878 scopus 로고
    • Molecular structures: Perception, autocorrelation descriptor and sar studies. Autocorrelation descriptor
    • Broto, P., Moreau, G., & Vandycke, C. (1984a). Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies. Autocorrelation Descriptor. European Journal of Medicinal Chemistry, 19, 66-70.
    • (1984) European Journal of Medicinal Chemistry , vol.19 , pp. 66-70
    • Broto, P.1    Moreau, G.2    Vandycke, C.3
  • 11
    • 0021349813 scopus 로고
    • Molecular structures: Perception, autocorrelation descriptor and sar studies. Use of the autocorrelation descriptors in the QSAR study of two non-narcotic analgesic series
    • Broto, P., Moreau, G., & Vandycke, C. (1984b). Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies. Use of the Autocorrelation Descriptors in the QSAR Study of Two Non-Narcotic Analgesic Series. European Journal of Medicinal Chemistry, 19, 79-84.
    • (1984) European Journal of Medicinal Chemistry , vol.19 , pp. 79-84
    • Broto, P.1    Moreau, G.2    Vandycke, C.3
  • 12
    • 0000242652 scopus 로고    scopus 로고
    • Chemoinformatics: What is it and how does it impact drug discovery
    • doi:10.1016/S0065-7743(08)61100-8
    • Brown, F. K. (1998). Chemoinformatics: what is it and how does it impact drug discovery. Annual Reports in Medicinal Chemistry, 33, 375-384. doi:10.1016/S0065-7743(08)61100-8
    • (1998) Annual Reports in Medicinal Chemistry , vol.33 , pp. 375-384
    • Brown, F.K.1
  • 13
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definition and applications
    • doi:10.1021/ci00046a002
    • Carhart, R. E., Smith, D. H., & Venkataraghavan, R. (1985). Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. Journal of Chemical Information and Computer Sciences, 25, 64-73. doi:10.1021/ci00046a002
    • (1985) Journal of Chemical Information and Computer Sciences , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2    Venkataraghavan, R.3
  • 17
    • 0024998781 scopus 로고
    • Versatile topological structure descriptor for quantitative structure/property studies
    • doi:10.1016/S0003-2670(00)82065-6
    • Clerc, J. T., & Terkovics, A. L. (1990). Versatile Topological Structure Descriptor for Quantitative Structure/Property Studies. Analytica Chimica Acta, 235, 93-102. doi:10.1016/S0003-2670(00)82065-6
    • (1990) Analytica Chimica Acta , vol.235 , pp. 93-102
    • Clerc, J.T.1    Terkovics, A.L.2
  • 18
    • 0036589086 scopus 로고    scopus 로고
    • Structure/response correlations and similarity/ diversity analysis by getaway descriptors. Part 1. Theory of the novel 3D molecular descriptors
    • doi:10.1021/ci015504a
    • Consonni, V., Todeschini, R., & Pavan, M. (2002). Structure/Response Correlations and Similarity/ Diversity Analysis by GETAWAY Descriptors. Part 1. Theory of the Novel 3D Molecular Descriptors. Journal of Chemical Information and Computer Sciences, 42, 682-692. doi:10.1021/ci015504a
    • (2002) Journal of Chemical Information and Computer Sciences , vol.42 , pp. 682-692
    • Consonni, V.1    Todeschini, R.2    Pavan, M.3
  • 19
    • 84987100711 scopus 로고
    • Crossvalidation, bootstrapping and partial least squares compared with multiple regression in conventional QSAR studies
    • doi:10.1002/qsar.19880070105
    • Cramer, R. D. III, Bunce, J. D., Patterson, D. E., & Frank, I. E. (1988). Crossvalidation, Bootstrapping and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies. Quantitative Structure-Activity Relationships, 7, 18-25. doi:10.1002/qsar.19880070105
    • (1988) Quantitative Structure-Activity Relationships , vol.7 , pp. 18-25
    • Cramer, R.D.I.1    Bunce, J.D.2    Patterson, D.E.3    Frank, I.E.4
  • 20
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
    • doi:10.1021/ja00226a005
    • Cramer, R. D. III, Patterson, D. E., & Bunce, J. D. (1988). Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. Journal of the American Chemical Society, 110, 5959-5967. doi:10.1021/ja00226a005
    • (1988) Journal of the American Chemical Society , vol.110 , pp. 5959-5967
    • Cramer, R.D.I.1    Patterson, D.E.2    Bunce, J.D.3
  • 21
    • 33845783864 scopus 로고
    • Analysis of structural characteristics of chemical compounds in a large computer-based file. Part 1. Non-cyclic fragments
    • Crowe, J. E., Lynch, M. F., & Town, W. G. (1970). Analysis of Structural Characteristics of Chemical Compounds in a Large Computer-based File. Part 1. Non-cyclic Fragments. Journal of the Chemical Society, (C), 990-997.
    • (1970) Journal of the Chemical Society , Issue.C , pp. 990-997
    • Crowe, J.E.1    Lynch, M.F.2    Town, W.G.3
  • 23
    • 84958472483 scopus 로고
    • On the connection between chemical constitution and physiological action. Part 1. On the physiological action of salts of the ammonium bases, derived from strychnia, brucia, thebia, codeia, morphia and nicotia
    • Crum-Brown, A., & Fraser, T. R. (1868). On the connection between chemical constitution and physiological action. Part 1. On the physiological action of salts of the ammonium bases, derived from strychnia, brucia, thebia, codeia, morphia and nicotia. Transactions of the Royal Society of Edinburgh, 25, 151-203.
    • (1868) Transactions of the Royal Society of Edinburgh , vol.25 , pp. 151-203
    • Crum-Brown, A.1    Fraser, T.R.2
  • 24
    • 0004276018 scopus 로고    scopus 로고
    • (Ed.), Washington, DC: Taylor & Francis
    • Devillers, J. (Ed.). (1998). Comparative QSAR. Washington, DC: Taylor & Francis.
    • (1998) Comparative QSAR
    • Devillers, J.1
  • 25
  • 26
    • 84900212546 scopus 로고    scopus 로고
    • DRAGON 5.5, Milano, Italy: Talete s.r.l
    • DRAGON 5.5 (2007). Milano, Italy: Talete s.r.l.
    • (2007)
  • 27
    • 33244462202 scopus 로고    scopus 로고
    • Scalable partitioning and exploration of chemical spaces using geometric hashing
    • doi:10.1021/ci050403o
    • Dutta, D., Guha, R., Jurs, P. C., & Chen, T. (2006). Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing. Journal of Chemical Information and Modeling, 46, 321-333. doi:10.1021/ci050403o
    • (2006) Journal of Chemical Information and Modeling , vol.46 , pp. 321-333
    • Dutta, D.1    Guha, R.2    Jurs, P.C.3    Chen, T.4
  • 28
    • 33746883889 scopus 로고    scopus 로고
    • Mapping algorithms for molecular similarity analysis and ligand-based virtual screening: Design of dynamad and comparison with mad and dmc
    • doi:10.1021/ci060083o
    • Eckert, H., Vogt, I., & Bajorath, J. (2006). Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC. Journal of Chemical Information and Modeling, 46, 1623-1634. doi:10.1021/ci060083o
    • (2006) Journal of Chemical Information and Modeling , vol.46 , pp. 1623-1634
    • Eckert, H.1    Vogt, I.2    Bajorath, J.3
  • 30
    • 84923818429 scopus 로고
    • Better bootstrap confidence intervals
    • doi:10.2307/2289144
    • Efron, B. (1987). Better Bootstrap Confidence Intervals. Journal of the American Statistical Association, 82, 171-200. doi:10.2307/2289144
    • (1987) Journal of the American Statistical Association , vol.82 , pp. 171-200
    • Efron, B.1
  • 31
    • 0001878035 scopus 로고
    • Multiple regression analysis
    • In Ralston, A., & Wilf, H. S. (Eds.), New York: Wiley
    • Efroymson, M. A. (1960). Multiple Regression Analysis. In Ralston, A., & Wilf, H. S. (Eds.), Mathematical Methods for Digital Computers. New York: Wiley.
    • (1960) Mathematical Methods for Digital Computers
    • Efroymson, M.A.1
  • 32
    • 0000645097 scopus 로고    scopus 로고
    • Generalization of topological indices
    • doi:10.1016/S0009-2614(01)00127-0
    • Estrada, E. (2001). Generalization of topological indices. Chemical Physics Letters, 336, 248-252. doi:10.1016/S0009-2614(01)00127-0
    • (2001) Chemical Physics Letters , vol.336 , pp. 248-252
    • Estrada, E.1
  • 33
    • 34250895663 scopus 로고    scopus 로고
    • Generalized topological indices. Modeling gas-phase rate coefficients of atmospheric relevance
    • doi:10.1021/ci600448b
    • Estrada, E., & Matamala, A. R. (2007). Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. Journal of Chemical Information and Modeling, 47, 794-804. doi:10.1021/ci600448b
    • (2007) Journal of Chemical Information and Modeling , vol.47 , pp. 794-804
    • Estrada, E.1    Matamala, A.R.2
  • 34
    • 1542712834 scopus 로고    scopus 로고
    • Comparison of correlation vector methods for ligand-based similarity searching
    • doi:10.1023/B:JCAM.0000017375.61558.ad
    • Fechner, U., Franke, L., Renner, S., Schneider, P., & Schneider, G. (2003). Comparison of correlation vector methods for ligand-based similarity searching. Journal of Computer-Aided Molecular Design, 17, 687-698. doi:10.1023/B:JCAM.0000017375.61558.ad
    • (2003) Journal of Computer-Aided Molecular Design , vol.17 , pp. 687-698
    • Fechner, U.1    Franke, L.2    Renner, S.3    Schneider, P.4    Schneider, G.5
  • 35
    • 33947485697 scopus 로고
    • A mathematical contribution to structure-activity studies
    • doi:10.1021/jm00334a001
    • Free, S. M., & Wilson, J. W. (1964). A Mathematical Contribution to Structure-Activity Studies. Journal of Medicinal Chemistry, 7, 395-399. doi:10.1021/jm00334a001
    • (1964) Journal of Medicinal Chemistry , vol.7 , pp. 395-399
    • Free, S.M.1    Wilson, J.W.2
  • 37
    • 33749000228 scopus 로고
    • A new substituent constant, p, derived from partition coefficients
    • doi:10.1021/ja01077a028
    • Fujita, T., Iwasa, J., & Hansch, C. (1964). A New Substituent Constant, p, Derived from Partition Coefficients. Journal of the American Chemical Society, 86, 5175-5180. doi:10.1021/ja01077a028
    • (1964) Journal of the American Chemical Society , vol.86 , pp. 5175-5180
    • Fujita, T.1    Iwasa, J.2    Hansch, C.3
  • 39
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges
    • doi:10.1016/0040-4020(80)80168-2
    • Gasteiger, J., & Marsili, M. (1980). Iterative Partial Equalization of Orbital Electronegativity: A Rapid Access to Atomic Charges. Tetrahedron, 36, 3219-3228. doi:10.1016/0040-4020(80)80168-2
    • (1980) Tetrahedron , vol.36 , pp. 3219-3228
    • Gasteiger, J.1    Marsili, M.2
  • 40
    • 0000960565 scopus 로고
    • The contiguity ratio and statistical mapping
    • doi:10.2307/2986645
    • Geary, R. C. (1954). The Contiguity Ratio and Statistical Mapping. Incorp.Statist., 5, 115-145. doi:10.2307/2986645
    • (1954) Incorp.Statist , vol.5 , pp. 115-145
    • Geary, R.C.1
  • 41
    • 0000381930 scopus 로고    scopus 로고
    • Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: An analysis of alogp and clogp methods
    • doi:10.1021/jp980230o
    • Ghose, A. K., Viswanadhan, V. N., & Wendoloski, J. J. (1998). Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods. The Journal of Physical Chemistry A, 102, 3762-3772. doi:10.1021/jp980230o
    • (1998) The Journal of Physical Chemistry A , vol.102 , pp. 3762-3772
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 43
    • 0021871375 scopus 로고
    • A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
    • doi:10.1021/jm00145a002
    • Goodford, P. J. (1985). A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules. Journal of Medicinal Chemistry, 28, 849-857. doi:10.1021/jm00145a002
    • (1985) Journal of Medicinal Chemistry , vol.28 , pp. 849-857
    • Goodford, P.J.1
  • 44
    • 33947340384 scopus 로고
    • Reaction rates and indicator acidities
    • doi:10.1021/cr60053a006
    • Hammett, L. P. (1935). Reaction Rates and Indicator Acidities. Chemical Reviews, 17, 67-79. doi:10.1021/cr60053a006
    • (1935) Chemical Reviews , vol.17 , pp. 67-79
    • Hammett, L.P.1
  • 45
    • 0002801544 scopus 로고
    • The effect of structure upon the reactions of organic compounds. Benzene derivatives
    • doi:10.1021/ja01280a022
    • Hammett, L. P. (1937). The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives. Journal of the American Chemical Society, 59, 96-103. doi:10.1021/ja01280a022
    • (1937) Journal of the American Chemical Society , vol.59 , pp. 96-103
    • Hammett, L.P.1
  • 46
    • 0000519497 scopus 로고
    • Linear free energy relationships in rate and equilibrium phenomena
    • doi:10.1039/tf9383400156
    • Hammett, L. P. (1938). Linear Free Energy Relationships in Rate and Equilibrium Phenomena. Transactions of the Faraday Society, 34, 156-165. doi:10.1039/tf9383400156
    • (1938) Transactions of the Faraday Society , vol.34 , pp. 156-165
    • Hammett, L.P.1
  • 48
    • 34447521097 scopus 로고
    • Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficients
    • doi:10.1038/194178b0
    • Hansch, C., Maloney, P. P., Fujita, T., & Muir, R. M. (1962). Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients. Nature, 194, 178-180. doi:10.1038/194178b0
    • (1962) Nature , vol.194 , pp. 178-180
    • Hansch, C.1    Maloney, P.P.2    Fujita, T.3    Muir, R.M.4
  • 50
    • 0037208269 scopus 로고    scopus 로고
    • D-pharmacophores of flavonoid binding at the benzodiazepine gabaa receptor site using 4d-qsar analysis
    • doi:10.1021/ci0200321
    • Hong, X., & Hopfinger, A. J. (2003). 3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis. Journal of Chemical Information and Computer Sciences, 43, 324-336. doi:10.1021/ci0200321
    • (2003) Journal of Chemical Information and Computer Sciences , vol.43 , pp. 324-336
    • Hong, X.1    Hopfinger, A.J.2
  • 51
    • 1542741028 scopus 로고    scopus 로고
    • Adme evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach
    • doi:10.1021/ci034184n
    • Hou, T.-J., Xia, K., Zhang, W., & Xu, X. (2004). ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach. Journal of Chemical Information and Computer Sciences, 44, 266-275. doi:10.1021/ci034184n
    • (2004) Journal of Chemical Information and Computer Sciences , vol.44 , pp. 266-275
    • Hou, T.-J.1    Xia, K.2    Zhang, W.3    Xu, X.4
  • 52
    • 0030700344 scopus 로고    scopus 로고
    • Quantitative relationship between the physiochemical characteristics as well as genotoxicity of organic pollutants and molecular autocorrelation topological descriptors
    • doi:10.1016/S0045-6535(97)00345-7
    • Huang, Q.-G., Song, W.-L., & Wang, L.-S. (1997). Quantitative Relationship Between the Physiochemical Characteristics as well as Genotoxicity of Organic Pollutants and Molecular Autocorrelation Topological Descriptors. Chemosphere, 35, 2849-2855. doi:10.1016/S0045-6535(97)00345-7
    • (1997) Chemosphere , vol.35 , pp. 2849-2855
    • Huang, Q.-G.1    Song, W.-L.2    Wang, L.-S.3
  • 54
    • 84900058955 scopus 로고    scopus 로고
    • HyperChem 8.0, Hypercube, Inc
    • HyperChem 8.0 (2007). Hypercube, Inc.
    • (2007)
  • 55
    • 0010037188 scopus 로고    scopus 로고
    • 3D QSAR models
    • In Diudea, M. V. (Ed.), Huntington, NY: Nova Science
    • Ivanciuc, O. (2001). 3D QSAR Models. In Diudea, M. V. (Ed.), QSPR / QSAR Studies by Molecular Descriptors (pp. 233-280). Huntington, NY: Nova Science.
    • (2001) QSPR / QSAR Studies by Molecular Descriptors , pp. 233-280
    • Ivanciuc, O.1
  • 56
    • 0001983209 scopus 로고    scopus 로고
    • The graph description of chemical structures
    • In Devillers, J., & Balaban, A. T. (Eds.), Amsterdam, The Netherlands: Gordon & Breach Science Publishers
    • Ivanciuc, O., & Balaban, A. T. (1999). The Graph Description of Chemical Structures. In Devillers, J., & Balaban, A. T. (Eds.), Topological Indices and Related Descriptors in QSAR and QSPR (pp. 59-167). Amsterdam, The Netherlands: Gordon & Breach Science Publishers.
    • (1999) Topological Indices and Related Descriptors in QSAR and QSPR , pp. 59-167
    • Ivanciuc, O.1    Balaban, A.T.2
  • 60
    • 0025155575 scopus 로고
    • An electrotopological-state index for atoms in molecules
    • doi:10.1023/A:1015952613760
    • Kier, L. B., & Hall, L. H. (1990). An Electrotopological-State Index for Atoms in Molecules. Pharmaceutical Research, 7, 801-807. doi:10.1023/A:1015952613760
    • (1990) Pharmaceutical Research , vol.7 , pp. 801-807
    • Kier, L.B.1    Hall, L.H.2
  • 61
    • 1842690578 scopus 로고    scopus 로고
    • Topological distance based 3D descriptors for use in QSAR and diversity analysis
    • doi:10.1021/ci0256236
    • Klein, Ch. Th., Kaiser, D., & Ecker, G. (2004). Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis. Journal of Chemical Information and Computer Sciences, 44, 200-209. doi:10.1021/ci0256236
    • (2004) Journal of Chemical Information and Computer Sciences , vol.44 , pp. 200-209
    • Klein, C.T.1    Kaiser, D.2    Ecker, G.3
  • 64
    • 0028046665 scopus 로고
    • Variable selection in QSAR studies. I. An evolutionary algorithm
    • Kubinyi, H. (1994). Variable Selection in QSAR Studies. I. An Evolutionary Algorithm. Quantitative Structure-Activity Relationships, 13, 285-294.
    • (1994) Quantitative Structure-Activity Relationships , vol.13 , pp. 285-294
    • Kubinyi, H.1
  • 65
    • 0000626789 scopus 로고    scopus 로고
    • Evolutionary variable selection in regression and PLS analyses
    • doi:10.1002/(SICI)1099-128X(199603)10:2<119::AID-CEM409>3.0.CO;2-4
    • Kubinyi, H. (1996). Evolutionary Variable Selection in Regression and PLS Analyses. Journal of Chemometrics, 10, 119-133. doi:10.1002/(SICI)1099-128X(199603)10:2<119::AID-CEM409>3.0.CO;2-4
    • (1996) Journal of Chemometrics , vol.10 , pp. 119-133
    • Kubinyi, H.1
  • 67
    • 33749632444 scopus 로고    scopus 로고
    • JEDA: Joint entropy diversity analysis. An information-theoretic method for choosing diverse and representative subsets from combinatorial libraries
    • doi:10.1007/s11030-006-9042-4
    • Landon, M. R., & Schaus, S. E. (2006). JEDA: Joint entropy diversity analysis. An information-theoretic method for choosing diverse and representative subsets from combinatorial libraries. Molecular Diversity, 10, 333-339. doi:10.1007/s11030-006-9042-4
    • (2006) Molecular Diversity , vol.10 , pp. 333-339
    • Landon, M.R.1    Schaus, S.E.2
  • 68
    • 84984302791 scopus 로고
    • Application of genetic algorithms to feature selection under full validation conditions and to outlier detection
    • doi:10.1002/cem.1180080107
    • Leardi, R. (1994). Application of Genetic Algorithms to Feature Selection Under Full Validation Conditions and to Outlier Detection. Journal of Chemometrics, 8, 65-79. doi:10.1002/cem.1180080107
    • (1994) Journal of Chemometrics , vol.8 , pp. 65-79
    • Leardi, R.1
  • 69
    • 85002377847 scopus 로고
    • Genetic algorithms as a strategy for feature selection
    • doi:10.1002/cem.1180060506
    • Leardi, R., Boggia, R., & Terrile, M. (1992). Genetic Algorithms as a Strategy for Feature Selection. Journal of Chemometrics, 6, 267-281. doi:10.1002/cem.1180060506
    • (1992) Journal of Chemometrics , vol.6 , pp. 267-281
    • Leardi, R.1    Boggia, R.2    Terrile, M.3
  • 70
    • 4444234911 scopus 로고    scopus 로고
    • On structural parametrization and molecular modeling of peptide analogues by molecular electronegativity edge vector (vmee): Estimation and prediction for biological activity of dipeptides
    • Li, Z., Fu, B., Wang, Y., & Liu, S. (2001). On Structural Parametrization and Molecular Modeling of Peptide Analogues by Molecular Electronegativity Edge Vector (VMEE): Estimation and Prediction for Biological Activity of Dipeptides. Journal of Chinese Chemical Society, 48, 937-944.
    • (2001) Journal of Chinese Chemical Society , vol.48 , pp. 937-944
    • Li, Z.1    Fu, B.2    Wang, Y.3    Liu, S.4
  • 71
    • 84984336225 scopus 로고
    • Interactive variable selection (IVS) for PLS. Part I: Theory and algorithms
    • doi:10.1002/cem.1180080505
    • Lindgren, F., Geladi, P., Rännar, S., & Wold, S. (1994). Interactive Variable Selection (IVS) for PLS. Part I: Theory and Algorithms. Journal of Chemometrics, 8, 349-363. doi:10.1002/cem.1180080505
    • (1994) Journal of Chemometrics , vol.8 , pp. 349-363
    • Lindgren, F.1    Geladi, P.2    Rännar, S.3    Wold, S.4
  • 72
    • 0000174867 scopus 로고    scopus 로고
    • Model validation by permutation tests: Applications to variable selection
    • doi:10.1002/(SICI)1099-128X(199609)10:5/6<521::AID-CEM448>3.0.CO;2-J
    • Lindgren, F., Hansen, B., Karcher, W., Sjöström, M., & Eriksson, L. (1996). Model Validation by Permutation Tests: Applications to Variable Selection. Journal of Chemometrics, 10, 521-532. doi:10.1002/(SICI)1099-128X(199609)10:5/6<521::AID-CEM448>3.0.CO;2-J
    • (1996) Journal of Chemometrics , vol.10 , pp. 521-532
    • Lindgren, F.1    Hansen, B.2    Karcher, W.3    Sjöström, M.4    Eriksson, L.5
  • 73
    • 0028548591 scopus 로고
    • Evolutionary programming applied to the development of quantitative structure-activity relationships and quantitative structure-property relationships
    • doi:10.1021/ci00022a009
    • Luke, B. T. (1994). Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. Journal of Chemical Information and Computer Sciences, 34, 1279-1287. doi:10.1021/ci00022a009
    • (1994) Journal of Chemical Information and Computer Sciences , vol.34 , pp. 1279-1287
    • Luke, B.T.1
  • 74
    • 0343329670 scopus 로고
    • Advances in the methodology of quantitative drug design
    • In Ariëns, E. J. (Ed.), New York, NY: Academic Press
    • Martin, Y. C. (1979). Advances in the Methodology of Quantitative Drug Design. In Ariëns, E. J. (Ed.), Drug Design (Vol. VIII, pp. 1-72). New York, NY: Academic Press.
    • (1979) Drug Design , vol.8 , pp. 1-72
    • Martin, Y.C.1
  • 75
    • 0542380424 scopus 로고    scopus 로고
    • D QSAR: Current state scope, and limitations
    • In H.Kubinyi, G. Folkers, & Y. C. Martin (Eds.), Dordrecht, The Netherlands: Kluwer/ESCOM
    • Martin, Y. C. (1998). 3D QSAR: Current State Scope, and Limitations. In H.Kubinyi, G. Folkers, & Y. C. Martin (Eds.), 3D QSAR in Drug Design (pp. 3-23). Dordrecht, The Netherlands: Kluwer/ESCOM.
    • (1998) 3D QSAR in Drug Design , pp. 3-23
    • Martin, Y.C.1
  • 76
    • 34247251874 scopus 로고    scopus 로고
    • Tmacc: Interpretable correlation descriptors for quantitative structure-activity relationships
    • doi:10.1021/ci6004178
    • Melville, J. L., & Hirts, J. D. (2007). TMACC: Interpretable Correlation Descriptors for Quantitative Structure-Activity Relationships. Journal of Chemical Information and Modeling, 47, 626-634. doi:10.1021/ci6004178
    • (2007) Journal of Chemical Information and Modeling , vol.47 , pp. 626-634
    • Melville, J.L.1    Hirts, J.D.2
  • 77
    • 84900097613 scopus 로고    scopus 로고
    • MobyDigs 1.0, Italy: Talete s.r.l
    • MobyDigs 1.0 (2003). Milano, Italy: Talete s.r.l.
    • (2003) Milano
  • 78
    • 76549254593 scopus 로고
    • Notes on continuous stochastic phenomena
    • Moran, P. A. P. (1950). Notes on Continuous Stochastic Phenomena. Biometrika, 37, 17-23.
    • (1950) Biometrika , vol.37 , pp. 17-23
    • Moran, P.A.P.1
  • 79
    • 0001057103 scopus 로고
    • The autocorrelation of a topological structure: A new molecular descriptor
    • Moreau, G., & Broto, P. (1980). The Autocorrelation of a Topological Structure: A New Molecular Descriptor. New Journal of Chemistry, 4, 359-360.
    • (1980) New Journal of Chemistry , vol.4 , pp. 359-360
    • Moreau, G.1    Broto, P.2
  • 80
    • 28144458244 scopus 로고    scopus 로고
    • Use of similarity analysis to reduce large molecular libraries to smaller sets of representative molecules
    • Moreau, G., & Turpin, C. (1996). Use of similarity analysis to reduce large molecular libraries to smaller sets of representative molecules. Analusis, 24, M17-M21.
    • (1996) Analusis , vol.24
    • Moreau, G.1    Turpin, C.2
  • 81
    • 84955636097 scopus 로고    scopus 로고
    • Chemoinformatics and the quest for leads in drug discovery
    • In Gasteiger, J. (Ed.), Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch44b
    • Oprea, T. I. (2003). Chemoinformatics and the Quest for Leads in Drug Discovery. In Gasteiger, J. (Ed.), Handbook of Chemoinformatics (pp. 1509-1531). Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch44b
    • (2003) Handbook of Chemoinformatics , pp. 1509-1531
    • Oprea, T.I.1
  • 82
    • 33845747354 scopus 로고    scopus 로고
    • 3D QSAR modeling in drug design
    • In Bultinck, P., De Winter, H., Langenaeker, W., & Tollenaere, J. P. (Eds.), New York: Marcel Dekker
    • Oprea, T. I. (2004). 3D QSAR modeling in drug design. In Bultinck, P., De Winter, H., Langenaeker, W., & Tollenaere, J. P. (Eds.), Computational Medicinal Chemistry for Drug Discovery (pp. 571-616). New York: Marcel Dekker.
    • (2004) Computational Medicinal Chemistry for Drug Discovery , pp. 571-616
    • Oprea, T.I.1
  • 83
    • 0012286670 scopus 로고    scopus 로고
    • Pharmacokinetically based mapping device for chemical space navigation
    • doi:10.1021/cc010093w
    • Oprea, T. I., Zamora, I., & Ungell, A.-L. (2002). Pharmacokinetically Based Mapping Device for Chemical Space Navigation. Journal of Combinatorial Chemistry, 4, 258-266. doi:10.1021/cc010093w
    • (2002) Journal of Combinatorial Chemistry , vol.4 , pp. 258-266
    • Oprea, T.I.1    Zamora, I.2    Ungell, A.-L.3
  • 84
    • 0000047889 scopus 로고
    • Influence of neighbor bonds on additive bond properties in paraffins
    • doi:10.1063/1.1746554
    • Platt, J. R. (1947). Influence of Neighbor Bonds on Additive Bond Properties in Paraffins. The Journal of Chemical Physics, 15, 419-420. doi:10.1063/1.1746554
    • (1947) The Journal of Chemical Physics , vol.15 , pp. 419-420
    • Platt, J.R.1
  • 85
    • 8644280181 scopus 로고
    • On characterization of molecular branching
    • doi:10.1021/ja00856a001
    • Randic, M. (1975). On Characterization of Molecular Branching. Journal of the American Chemical Society, 97, 6609-6615. doi:10.1021/ja00856a001
    • (1975) Journal of the American Chemical Society , vol.97 , pp. 6609-6615
    • Randic, M.1
  • 86
    • 0000307925 scopus 로고
    • Comparative regression analysis. Regressions based on a single descriptor
    • Randic, M. (1993). Comparative Regression Analysis. Regressions Based on a Single Descriptor. Croatica Chemica Acta, 66, 289-312.
    • (1993) Croatica Chemica Acta , vol.66 , pp. 289-312
    • Randic, M.1
  • 88
    • 33751136693 scopus 로고
    • Assessing similarity and diversity of combinatorial libraries by spatial autocorrelation functions and neural networks
    • doi:10.1002/anie.199526741
    • Sadowski, J., Wagener, M., & Gasteiger, J. (1995). Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks. Angewandte Chemie International Edition in English, 34, 2674-2677. doi:10.1002/anie.199526741
    • (1995) Angewandte Chemie International Edition in English , vol.34 , pp. 2674-2677
    • Sadowski, J.1    Wagener, M.2    Gasteiger, J.3
  • 89
    • 0033523672 scopus 로고    scopus 로고
    • "Scaffold-hopping" by topological pharmacophore search: A contribution to virtual screening
    • doi:10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F
    • Schneider, G., Neidhart, W., Giller, T., & Schmid, G. (1999). "Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. Angewandte Chemie International Edition in English, 38, 2894-2895. doi:10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F
    • (1999) Angewandte Chemie International Edition in English , vol.38 , pp. 2894-2895
    • Schneider, G.1    Neidhart, W.2    Giller, T.3    Schmid, G.4
  • 90
    • 0028843951 scopus 로고
    • Polypeptide sequence property relationships in escherichia coli based on auto cross covariances
    • doi:10.1016/0169-7439(95)00059-1
    • Sjöström, M., Rännar, S., & Wieslander, Å. (1995). Polypeptide sequence property relationships in Escherichia coli based on auto cross covariances. Chemometrics and Intelligent Laboratory Systems, 29, 295-305. doi:10.1016/0169-7439(95)00059-1
    • (1995) Chemometrics and Intelligent Laboratory Systems , vol.29 , pp. 295-305
    • Sjöström, M.1    Rännar, S.2    Wieslander, Å.3
  • 91
    • 0030913886 scopus 로고    scopus 로고
    • Prediction of gas chromatographic retention indices of alkylbenzene
    • doi:10.1016/S0003-2670(96)00578-8
    • Sutter, J. M., Peterson, T. A., & Jurs, P. C. (1997). Prediction of Gas Chromatographic Retention Indices of Alkylbenzene. Analytica Chimica Acta, 342, 113-122. doi:10.1016/S0003-2670(96)00578-8
    • (1997) Analytica Chimica Acta , vol.342 , pp. 113-122
    • Sutter, J.M.1    Peterson, T.A.2    Jurs, P.C.3
  • 92
    • 0030922822 scopus 로고    scopus 로고
    • Data correlation, number of significant principal components and shape of molecules. The K correlation index
    • doi:10.1016/S0003-2670(97)00290-0
    • Todeschini, R. (1997). Data Correlation, Number of Significant Principal Components and Shape of Molecules. The K Correlation Index. Analytica Chimica Acta, 348, 419-430. doi:10.1016/S0003-2670(97)00290-0
    • (1997) Analytica Chimica Acta , vol.348 , pp. 419-430
    • Todeschini, R.1
  • 93
    • 67650348620 scopus 로고    scopus 로고
    • Canonical measure of correlation (CMC) and canonical measure of distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications
    • doi:10.1016/j.aca.2009.06.032
    • Todeschini, R., Ballabio, D., Consonni, V., Manganaro, A., & Mauri, A.Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications. Analytica Chimica Acta, 648, 45-51. doi:10.1016/j.aca.2009.06.032
    • Analytica Chimica Acta , vol.648 , pp. 45-51
    • Todeschini, R.1    Ballabio, D.2    Consonni, V.3    Manganaro, A.4    Mauri, A.5
  • 95
    • 84955654771 scopus 로고    scopus 로고
    • Descriptors from molecular geometry
    • In Gasteiger, J. (Ed.), Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch37
    • Todeschini, R., & Consonni, V. (2003). Descriptors from Molecular Geometry. In Gasteiger, J. (Ed.), Handbook of Chemoinformatics (pp. 1004-1033). Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch37
    • (2003) Handbook of Chemoinformatics , pp. 1004-1033
    • Todeschini, R.1    Consonni, V.2
  • 97
    • 2942720566 scopus 로고    scopus 로고
    • Detecting "bad" regression models: Multicriteria fitness functions in regression analysis
    • doi:10.1016/j.aca.2003.12.010
    • Todeschini, R., Consonni, V., Mauri, A., & Pavan, M. (2004). Detecting "bad" regression models: multicriteria fitness functions in regression analysis. Analytica Chimica Acta, 515, 199-208. doi:10.1016/j.aca.2003.12.010
    • (2004) Analytica Chimica Acta , vol.515 , pp. 199-208
    • Todeschini, R.1    Consonni, V.2    Mauri, A.3    Pavan, M.4
  • 98
    • 0018709674 scopus 로고
    • Chance factors in studies of quantitative structure-activity relationships
    • doi:10.1021/jm00196a017
    • Topliss, J. G., & Edwards, R. P. (1979). Chance Factors in Studies of Quantitative Structure-Activity Relationships. Journal of Medicinal Chemistry, 22, 1238-1244. doi:10.1021/jm00196a017
    • (1979) Journal of Medicinal Chemistry , vol.22 , pp. 1238-1244
    • Topliss, J.G.1    Edwards, R.P.2
  • 102
    • 0028851251 scopus 로고
    • Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic ah receptor activity by neural networks
    • doi:10.1021/ja00134a023
    • Wagener, M., Sadowski, J., & Gasteiger, J. (1995). Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks. Journal of the American Chemical Society, 117, 7769-7775. doi:10.1021/ja00134a023
    • (1995) Journal of the American Chemical Society , vol.117 , pp. 7769-7775
    • Wagener, M.1    Sadowski, J.2    Gasteiger, J.3
  • 103
    • 36849142106 scopus 로고
    • Influence of interatomic forces on paraffin properties
    • doi:10.1063/1.1746328
    • Wiener, H. (1947). Influence of Interatomic Forces on Paraffin Properties. The Journal of Chemical Physics, 15, 766. doi:10.1063/1.1746328
    • (1947) The Journal of Chemical Physics , vol.15 , pp. 766
    • Wiener, H.1
  • 104
    • 0001509942 scopus 로고    scopus 로고
    • Prediction of physicochemical parameters by atomic contributions
    • doi:10.1021/ci990307l
    • Wildman, S. A., & Crippen, G. M. (1999). Prediction of Physicochemical Parameters by Atomic Contributions. Journal of Chemical Information and Computer Sciences, 39, 868-873. doi:10.1021/ci990307l
    • (1999) Journal of Chemical Information and Computer Sciences , vol.39 , pp. 868-873
    • Wildman, S.A.1    Crippen, G.M.2
  • 105
    • 0027215340 scopus 로고
    • Dna and peptide sequences and chemical processes multivariately modelled by principal component analysis and partial leastsquares projections to latent structures
    • doi:10.1016/0003-2670(93)80437-P
    • Wold, S., Jonsson, J., Sjöström, M., Sandberg, M., & Rännar, S. (1993). DNA and peptide sequences and chemical processes multivariately modelled by principal component analysis and partial leastsquares projections to latent structures. Analytica Chimica Acta, 277, 239-253. doi:10.1016/0003-2670(93)80437-P
    • (1993) Analytica Chimica Acta , vol.277 , pp. 239-253
    • Wold, S.1    Jonsson, J.2    Sjöström, M.3    Sandberg, M.4    Rännar, S.5
  • 106
    • 0000378338 scopus 로고    scopus 로고
    • Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
    • doi:10.1021/ci980033m
    • Zheng, W., & Tropsha, A. (2000). Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle. Journal of Chemical Information and Computer Sciences, 40, 185-194. doi:10.1021/ci980033m
    • (2000) Journal of Chemical Information and Computer Sciences , vol.40 , pp. 185-194
    • Zheng, W.1    Tropsha, A.2


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