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Volumn 37, Issue 6, 1997, Pages 1162-1170

A different method for steric field evaluation in CoMFA improves model robustness

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EID: 0001653665     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9704221     Document Type: Article
Times cited : (28)

References (31)
  • 1
    • 0023751431 scopus 로고
    • Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
    • Cramer, R. D.; 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, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 2
    • 0001681052 scopus 로고
    • The Covariance Problem in Linear Reggresion. The Partial Least Squares (PLS) Approach to Generalized Inverses
    • Wold, S.; Ruhe, A.; Wold, H.; Dunn, W. J. The Covariance Problem in Linear Reggresion. The Partial Least Squares (PLS) Approach to Generalized Inverses. SIAM J. Sci. J. Stat. Comput. 1984, 5, 735-743.
    • (1984) SIAM J. Sci. J. Stat. Comput. , vol.5 , pp. 735-743
    • Wold, S.1    Ruhe, A.2    Wold, H.3    Dunn, W.J.4
  • 3
    • 0021733924 scopus 로고
    • Multivariate Structure-Activity Relationship between Data from a Battery of Biological Tests and an Ensemble of Structure Descriptors: The PLS Method
    • Dunn, W. J.; Wold, S.; Edlung, U.; Hellberg, S.; Gasteiger, J. Multivariate Structure-Activity Relationship Between Data from a Battery of Biological Tests and an Ensemble of Structure Descriptors: The PLS Method. Quant. Struct.-Act. Relat. 1984, 3, 131-137.
    • (1984) Quant. Struct.-Act. Relat. , vol.3 , pp. 131-137
    • Dunn, W.J.1    Wold, S.2    Edlung, U.3    Hellberg, S.4    Gasteiger, J.5
  • 4
    • 84987100711 scopus 로고
    • Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
    • Cramer, R. D.; Bunce, J. D.; Patterson, D. E.; Franke, I. E. Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies. Quant. Struct.-Act. Relat. 1988, 7, 18-25.
    • (1988) Quant. Struct.-Act. Relat. , vol.7 , pp. 18-25
    • Cramer, R.D.1    Bunce, J.D.2    Patterson, D.E.3    Franke, I.E.4
  • 7
    • 0027212592 scopus 로고
    • Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins
    • Oprea, T. I.; Ciubotariu, D.; Sulea, T.; Simon, Z. Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins. Quant. Struct.-Act. Relat. 1993, 12, 21-26.
    • (1993) Quant. Struct.-Act. Relat. , vol.12 , pp. 21-26
    • Oprea, T.I.1    Ciubotariu, D.2    Sulea, T.3    Simon, Z.4
  • 8
    • 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
  • 9
    • 44949267284 scopus 로고
    • An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap
    • Kearsley, S. K.; Smith, G. M. An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap. Tetrahedron Comput. Method. 1990, 3, 615-633.
    • (1990) Tetrahedron Comput. Method. , vol.3 , pp. 615-633
    • Kearsley, S.K.1    Smith, G.M.2
  • 10
    • 0029655006 scopus 로고
    • 2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method to Achieve Consistent Results
    • 2-Guided Region Selection for Comparative Molecular Field Analysis: 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
  • 11
    • 0029315602 scopus 로고
    • Replacement of Steric 6-12 Potential-Derived Interaction Energies by Atom-Based Indicator Variables in CoMFA Leads to Models of Higher Consistency
    • Kroemer, T. R.; Hecht, P. Replacement of Steric 6-12 Potential-Derived Interaction Energies by Atom-Based Indicator Variables in CoMFA Leads to Models of Higher Consistency. J. Comput.-Aided Mol. Design 1995, 9, 205-212.
    • (1995) J. Comput.-Aided Mol. Design , vol.9 , pp. 205-212
    • Kroemer, T.R.1    Hecht, P.2
  • 12
    • 0025816211 scopus 로고
    • a) of Clonidine-like Imidazoles, 2-substituted Imidazoles and 1-Methyl-2-substituted-imidazoles from 3D Structures using a Comparative Molecular Field Analysis (CoMFA)
    • a) of Clonidine-like Imidazoles, 2-substituted Imidazoles and 1-Methyl-2-substituted-imidazoles from 3D Structures using a Comparative Molecular Field Analysis (CoMFA). J. Med. Chem. 1991, 34, 2056-2060.
    • (1991) J. Med. Chem. , vol.34 , pp. 2056-2060
    • Kim, K.H.1    Martin, Y.C.2
  • 13
  • 14
    • 0027397374 scopus 로고
    • On the Prediction of Binding Properties of Drug Molecules by Comparative Molecular Field Analysis
    • Klebe, G.; Abraham, U. On the Prediction of Binding Properties of Drug Molecules by Comparative Molecular Field Analysis. J. Med. Chem. 1993, 36, 70-80.
    • (1993) J. Med. Chem. , vol.36 , pp. 70-80
    • Klebe, G.1    Abraham, U.2
  • 16
    • 0029742341 scopus 로고    scopus 로고
    • Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single "Topometric" Conformers
    • Cramer, R. D.; Clark, R. D.; Patterson, D. E.; Freguson, A. M. Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single "Topometric" Conformers. J. Med. Chem. 1996, 39, 3060-3069.
    • (1996) J. Med. Chem. , vol.39 , pp. 3060-3069
    • Cramer, R.D.1    Clark, R.D.2    Patterson, D.E.3    Freguson, A.M.4
  • 17
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood Behaviour: A Useful Concept for Validation of "Molecular Diversity" Descriptors
    • Patterson, D. E.; Cramer, R. D.; Freguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood Behaviour: A Useful Concept for Validation of "Molecular Diversity" Descriptors. J. Med. Chem. 1996, 39, 3049-3059.
    • (1996) J. Med. Chem. , vol.39 , pp. 3049-3059
    • Patterson, D.E.1    Cramer, R.D.2    Freguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 18
    • 0030045811 scopus 로고    scopus 로고
    • Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA
    • Muresan, S.; Sulea, T.; Ciubotariu, D.; Kurunczi, L.; Simon, Z. Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA. Quant. Struct.-Act. Relat. 1996, 15, 31-32.
    • (1996) Quant. Struct.-Act. Relat. , vol.15 , pp. 31-32
    • Muresan, S.1    Sulea, T.2    Ciubotariu, D.3    Kurunczi, L.4    Simon, Z.5
  • 19
    • 0030159247 scopus 로고    scopus 로고
    • Three-Dimensional Quantitative Structure-Activity Relationships of Steroid Aromatase Inhibitors
    • Oprea, T. I.; García A. E. Three-Dimensional Quantitative Structure-Activity Relationships of Steroid Aromatase Inhibitors. J. Comput.-Aided Mol. Design 1996, 10, 186-200.
    • (1996) J. Comput.-Aided Mol. Design , vol.10 , pp. 186-200
    • Oprea, T.I.1    García, A.E.2
  • 20
    • 85033183628 scopus 로고    scopus 로고
    • The program SYBYL 6.2 is available from Tripos Associates, 1699 South Hanley Road, St. Louis, MO 63144
    • The program SYBYL 6.2 is available from Tripos Associates, 1699 South Hanley Road, St. Louis, MO 63144.
  • 21
    • 0025390935 scopus 로고
    • MOPAC: A Semiempirical Molecular Orbital Program
    • (b) The program MOPAC (Molecular Orbital Package) 6.0 is available from QCPE Creative Arts, Bldg. 181. Indiana University, Bloomington, IN, No. 455
    • (a) Stewart, J. J. P. MOPAC: A Semiempirical Molecular Orbital Program. J. Camput.-Aided Mol. Design 1990, 4, 1-105. (b) The program MOPAC (Molecular Orbital Package) 6.0 is available from QCPE Creative Arts, Bldg. 181. Indiana University, Bloomington, IN, No. 455.
    • (1990) J. Camput.-Aided Mol. Design , vol.4 , pp. 1-105
    • Stewart, J.J.P.1
  • 22
    • 0028695270 scopus 로고
    • Extended Electron Distributions Applied to the Molecular Mechanics of Some Intermolecular Interactions
    • Vinter, J. Extended Electron Distributions Applied to the Molecular Mechanics of Some Intermolecular Interactions. J. Comput.-Aided Mol. Design 1994, 8, 653-668.
    • (1994) J. Comput.-Aided Mol. Design , vol.8 , pp. 653-668
    • Vinter, J.1
  • 23
    • 5244327798 scopus 로고
    • New Shape Descriptors for Quantitative Treatement of Steric Effects. II. The Molecular Van der Waals Volume: Two Monte Carlo Algorithms
    • Ciubotariu, D.; Gogonea, V.; Iorga, I.; Deretey, E.; Medeleanu, M.; Muresan, S.; Bologa, C. New Shape Descriptors for Quantitative Treatement of Steric Effects. II. The Molecular Van der Waals Volume: Two Monte Carlo Algorithms. Chem. Bull. Tech. Univ. (Timisoara) 1993, 38, 83-92.
    • (1993) Chem. Bull. Tech. Univ. (Timisoara) , vol.38 , pp. 83-92
    • Ciubotariu, D.1    Gogonea, V.2    Iorga, I.3    Deretey, E.4    Medeleanu, M.5    Muresan, S.6    Bologa, C.7
  • 24
    • 0003910887 scopus 로고
    • New Shape Descriptors for Quantitative Treatement of Steric Effects. III. Statistical Validation of the Monte Carlo Algorithm MON_CAVE_1
    • Muresan, S.; Bologa, C.; Medeleanu, M.; Gogonea, V.; Dragos, D.; Ciubotariu, D. New Shape Descriptors for Quantitative Treatement of Steric Effects. III. Statistical Validation of the Monte Carlo Algorithm MON_CAVE_1. Chem. Bull. Tech. Univ. (Timisoara) 1994, 39, 47-56.
    • (1994) Chem. Bull. Tech. Univ. (Timisoara) , vol.39 , pp. 47-56
    • Muresan, S.1    Bologa, C.2    Medeleanu, M.3    Gogonea, V.4    Dragos, D.5    Ciubotariu, D.6
  • 25
    • 20544433165 scopus 로고
    • Van der Waals Volumes and Radii
    • Bondi, A. J. Phys. Chem. Van der Waals Volumes and Radii. 1964, 68, 441-451.
    • (1964) J. Phys. Chem. , vol.68 , pp. 441-451
    • Bondi, A.1
  • 26
    • 0026292147 scopus 로고
    • HINT: A New Method of Empirical Hydrophobic Field Calculation for CoMFA
    • Kellogg, G. E.; Semus, S. F.; Abraham, D. J. HINT: A New Method of Empirical Hydrophobic Field Calculation for CoMFA. J. Comput.-Aided Mol. Design 1991, 5, 545-552.
    • (1991) J. Comput.-Aided Mol. Design , vol.5 , pp. 545-552
    • Kellogg, G.E.1    Semus, S.F.2    Abraham, D.J.3
  • 30
    • 0025099480 scopus 로고
    • Synthesis and Biochemical Studies of 7-Substituted 4,6-Androstadiene-3,17-diones as Aromatase Inhibitors
    • Li, P.-K.; Brueggemeier, R. W. Synthesis and Biochemical Studies of 7-Substituted 4,6-Androstadiene-3,17-diones as Aromatase Inhibitors. J. Med. Chem. 1990, 33, 101-105.
    • (1990) J. Med. Chem. , vol.33 , pp. 101-105
    • Li, P.-K.1    Brueggemeier, R.W.2


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