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Volumn 49, Issue 1, 2009, Pages 28-34

Sharpening the toolbox of computational chemistry: A new approximation of critical F-values for multiple linear regression

Author keywords

[No Author keywords available]

Indexed keywords

LINEAR REGRESSION; MONTE CARLO METHODS;

EID: 61949191968     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800318q     Document Type: Article
Times cited : (14)

References (25)
  • 1
    • 61949189251 scopus 로고    scopus 로고
    • Legendre, A. M. Appendix: On the method of least squares. In new methods for determining the orbits of comets with a supplement that contains several improvements on those methods and their application to two 1805 comets.
    • Legendre, A. M. Appendix: On the method of least squares. In new methods for determining the orbits of comets with a supplement that contains several improvements on those methods and their application to two 1805 comets.
  • 3
    • 0000353230 scopus 로고    scopus 로고
    • The Characterization of Chemical Structures Using Molecular Properties - A Survey
    • Livingstone, D. J. The Characterization of Chemical Structures Using Molecular Properties - A Survey. J. Chem. Inf. Comput. Sci. 2000, 40, 195-209.
    • (2000) J. Chem. Inf. Comput. Sci , vol.40 , pp. 195-209
    • Livingstone, D.J.1
  • 4
    • 0015417054 scopus 로고
    • Chance Correlations in Stracture-Avtivity Studies Using Multiple Regression Analysis
    • Topliss, J. G.; Costello, R. J. Chance Correlations in Stracture-Avtivity Studies Using Multiple Regression Analysis. J. Med. Chem. 1972, 15, 1066-1068.
    • (1972) J. Med. Chem , vol.15 , pp. 1066-1068
    • Topliss, J.G.1    Costello, R.J.2
  • 5
    • 0018709674 scopus 로고
    • Chance Factors in Studies of Quantitative Structure-Acticity Relationships
    • Topliss, J. G.; Edwards, R. P. Chance Factors in Studies of Quantitative Structure-Acticity 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
  • 7
    • 33845352185 scopus 로고    scopus 로고
    • QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation
    • Votano, J. R.; Parham, M.; Hall, L. M.; Hall, L. H.; Kier, L. B.; Oloff, S.; Tropsha, A. QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation. J. Med. Chem. 2006, 49, 7169-81.
    • (2006) J. Med. Chem , vol.49 , pp. 7169-7181
    • Votano, J.R.1    Parham, M.2    Hall, L.M.3    Hall, L.H.4    Kier, L.B.5    Oloff, S.6    Tropsha, A.7
  • 8
    • 77956742952 scopus 로고    scopus 로고
    • Tropsha, A. Annual Reports in Computational Chemistry. In Variable Selection QSAR Modeling. Martin, Y., Ed.; Elsevier: Oxford, 2006; Chapter 4, Section 7, Model Validation; pp 113-126.
    • Tropsha, A. Annual Reports in Computational Chemistry. In Variable Selection QSAR Modeling. Martin, Y., Ed.; Elsevier: Oxford, 2006; Chapter 4, Section 7, Model Validation; pp 113-126.
  • 9
    • 1842740026 scopus 로고    scopus 로고
    • Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods
    • Deng, W.; Breneman, C.; Embrechts, M. J. Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods. J. Chem. Inf. Model. 2004, 44, 699-703.
    • (2004) J. Chem. Inf. Model , vol.44 , pp. 699-703
    • Deng, W.1    Breneman, C.2    Embrechts, M.J.3
  • 10
    • 20844451562 scopus 로고    scopus 로고
    • An automated PLS search for biologically relevant QSAR descriptors
    • Olah, M.; Bologa, C.; Oprea, T. I. An automated PLS search for biologically relevant QSAR descriptors. J. Comput.-Aided Mol. Des. 2004, 18, 437-449.
    • (2004) J. Comput.-Aided Mol. Des , vol.18 , pp. 437-449
    • Olah, M.1    Bologa, C.2    Oprea, T.I.3
  • 13
    • 0001325672 scopus 로고
    • On a distribution yielding the error functions of several well known statistics
    • Fisher, R. A. On a distribution yielding the error functions of several well known statistics. Proc. Int. Cong. Math. 1924, 2, 805-813.
    • (1924) Proc. Int. Cong. Math , vol.2 , pp. 805-813
    • Fisher, R.A.1
  • 14
    • 33745166076 scopus 로고    scopus 로고
    • Variable Selection - Spoilt for Choice
    • Lipkowitz, K, Ed, Wiley-VCH: Hoboken, NJ
    • Livingstone, D. J.; Salt, D. W. Variable Selection - Spoilt for Choice. In Reviews in Computational Chemistry; Lipkowitz, K., Ed.; Wiley-VCH: Hoboken, NJ, 2005; pp 287-348.
    • (2005) Reviews in Computational Chemistry , pp. 287-348
    • Livingstone, D.J.1    Salt, D.W.2
  • 15
    • 13444265939 scopus 로고    scopus 로고
    • Judging the Significance of Multiple Linear Regression Models
    • Livingstone, D. J.; Salt, D. W. Judging the Significance of Multiple Linear Regression Models. J. Med. Chem. 2005, 48, 661-663.
    • (2005) J. Med. Chem , vol.48 , pp. 661-663
    • Livingstone, D.J.1    Salt, D.W.2
  • 16
    • 0001878035 scopus 로고
    • Multiple regression analysis
    • Ralston, A, Milf, H. S, Eds, Wiley: NY
    • Efroymson, M. A. Multiple regression analysis. In Mathematical Methods for Digital Computers; Ralston, A., Milf, H. S., Eds.; Wiley: NY, 1960; Vol. 1, pp 191-203.
    • (1960) Mathematical Methods for Digital Computers , vol.1 , pp. 191-203
    • Efroymson, M.A.1
  • 17
    • 0018983267 scopus 로고
    • Inflation of R2 in Best Subset Regression
    • Rencher, A. C.; Pun, F. C. Inflation of R2 in Best Subset Regression. Technometrics 1980, 22, 49-53.
    • (1980) Technometrics , vol.22 , pp. 49-53
    • Rencher, A.C.1    Pun, F.C.2
  • 18
    • 0016062127 scopus 로고
    • Approximating the Distribution of the Sample R2 in Best Subset Regressions
    • Diehr, G.; Hoflin, D. R. Approximating the Distribution of the Sample R2 in Best Subset Regressions. Technometrics 1974, 16, 317-320.
    • (1974) Technometrics , vol.16 , pp. 317-320
    • Diehr, G.1    Hoflin, D.R.2
  • 19
    • 33846877842 scopus 로고    scopus 로고
    • An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression
    • Salt, D. W.; Ajmani, S.; Crichton, R.; Livingstone, D. J. An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression. J. Chem. Inf. Model. 2007, 47, 143-149.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 143-149
    • Salt, D.W.1    Ajmani, S.2    Crichton, R.3    Livingstone, D.J.4
  • 20
    • 37349097759 scopus 로고    scopus 로고
    • y-Randomization and Its Variants in QSPR/QSAR
    • Ruecker, C.; Ruecker, G.; Meringer, M. y-Randomization and Its Variants in QSPR/QSAR. J. Chem. Inf. Model 2007, 47, 2345-2357.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 2345-2357
    • Ruecker, C.1    Ruecker, G.2    Meringer, M.3
  • 21
    • 84955661339 scopus 로고    scopus 로고
    • QSAR in Drug Design
    • Gasteiger, J, Ed, Wiley-VCH: Weinheim, Germany
    • Kubinyi, H. QSAR in Drug Design. In Handbook of Chemoinformatics; Gasteiger, J., Ed., Wiley-VCH: Weinheim, Germany, 2003; Vol. 4, pp 1532-1554.
    • (2003) Handbook of Chemoinformatics , vol.4 , pp. 1532-1554
    • Kubinyi, H.1
  • 22
    • 0034265479 scopus 로고    scopus 로고
    • Unsupervised Forward Selection: A Method for Eliminating Redundant Variables
    • Whitley, D. C.; Ford, M. G.; Livingstone, D. J. Unsupervised Forward Selection: A Method for Eliminating Redundant Variables. J. Chem. Inf. Comput. Sci. 2000, 40, 1160-1168.
    • (2000) J. Chem. Inf. Comput. Sci , vol.40 , pp. 1160-1168
    • Whitley, D.C.1    Ford, M.G.2    Livingstone, D.J.3
  • 23
    • 0000325341 scopus 로고
    • On Lines and Planes of Closest Fit to Systems of Points in Space
    • Pearson, K. On Lines and Planes of Closest Fit to Systems of Points in Space. Philos. Mag. 1901, 2, 559-572.
    • (1901) Philos. Mag , vol.2 , pp. 559-572
    • Pearson, K.1


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