메뉴 건너뛰기




Volumn 46, Issue 1, 2006, Pages 416-423

Ensemble of linear models for predicting drug properties

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; EIGENVALUES AND EIGENFUNCTIONS; LINEAR ALGEBRA; MATHEMATICAL MODELS; MATRIX ALGEBRA; SET THEORY; VECTORS;

EID: 33244476755     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050375+     Document Type: Conference Paper
Times cited : (28)

References (47)
  • 1
    • 0037395605 scopus 로고    scopus 로고
    • A brief history of novel drug discovery technologies
    • Gershell, L. J.; Atkins, J. H. A brief history of novel drug discovery technologies. Nat. Rev. Drug Discovery 2003, 2, 321-327.
    • (2003) Nat. Rev. Drug Discovery , vol.2 , pp. 321-327
    • Gershell, L.J.1    Atkins, J.H.2
  • 2
    • 1642357706 scopus 로고    scopus 로고
    • The many roles of computation in drug discovery
    • Jorgensen, W. L. The many roles of computation in drug discovery. Science 2004, 303, 1813-1818.
    • (2004) Science , vol.303 , pp. 1813-1818
    • Jorgensen, W.L.1
  • 3
    • 0035411145 scopus 로고    scopus 로고
    • Quantitative Structure-Activity Relationship (QSAR) paradigm - Hansch era to new millennium
    • Debnath, A. K. Quantitative Structure-Activity Relationship (QSAR) paradigm - Hansch era to new millennium. Mini Rev. Med. Chem. 2001, 1, 187-195.
    • (2001) Mini Rev. Med. Chem. , vol.1 , pp. 187-195
    • Debnath, A.K.1
  • 4
    • 0036135405 scopus 로고    scopus 로고
    • In silico ADMF/Tox: The state of the art
    • Ekins, S.; Rose, J. In silico ADMF/Tox: the state of the art. J. Mol. Graphics Modell. 2002, 20, 305-309.
    • (2002) J. Mol. Graphics Modell. , vol.20 , pp. 305-309
    • Ekins, S.1    Rose, J.2
  • 5
    • 0037364162 scopus 로고    scopus 로고
    • ADMET in silico modelling: Towards prediction paradise?
    • van de Waterbeemd, H.; Gifford, E. ADMET in silico modelling: towards prediction paradise? Nat. Rev. Drug Discovery 2003, 2, 192-204.
    • (2003) Nat. Rev. Drug Discovery , vol.2 , pp. 192-204
    • Van De Waterbeemd, H.1    Gifford, E.2
  • 6
    • 0030800078 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship of multidrug resistance reversal agents
    • Klopman, G.; Shi, L. M.; Ramu, A. Quantitative structure-activity relationship of multidrug resistance reversal agents. Mol. Pharmacol. 1997, 52, 323-334.
    • (1997) Mol. Pharmacol. , vol.52 , pp. 323-334
    • Klopman, G.1    Shi, L.M.2    Ramu, A.3
  • 8
    • 18344383728 scopus 로고    scopus 로고
    • Comparison of ridge regression, partial least-squares, pairwise correlation, forward- And best subset selection methods for prediction of retention indices for aliphatic alcohols
    • Farkas, O.; Heberger, K. Comparison of ridge regression, partial least-squares, pairwise correlation, forward- and best subset selection methods for prediction of retention indices for aliphatic alcohols. J. Chem. Inf. Model. 2005, 45, 339-346.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 339-346
    • Farkas, O.1    Heberger, K.2
  • 12
    • 0034740222 scopus 로고    scopus 로고
    • Drug design by machine learning: Support Vector Machines for pharmaceutical data analysis
    • Burbidge, R.; Trotter, M.; Buxton, B. F.; Holden, S. B. Drug design by machine learning: Support Vector Machines for pharmaceutical data analysis. Comput. Chem. 2001, 26, 5-14.
    • (2001) Comput. Chem. , vol.26 , pp. 5-14
    • Burbidge, R.1    Trotter, M.2    Buxton, B.F.3    Holden, S.B.4
  • 13
    • 0345548657 scopus 로고    scopus 로고
    • Using general regression and probabilistic neural networks to predict human intestinal absorption with topological descriptors derived from two-dimensional chemical structures
    • Svetnik, V.; Liaw, A.; Tong, C.; Culberson, C.; Sheridan, R. P.; Feuston, B. P. Using general regression and probabilistic neural networks to predict human intestinal absorption with topological descriptors derived from two-dimensional chemical structures. J. Chem. Inf. Comput. Sci. 2003, 43, 1947-1958.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 1947-1958
    • Svetnik, V.1    Liaw, A.2    Tong, C.3    Culberson, C.4    Sheridan, R.P.5    Feuston, B.P.6
  • 14
    • 10044227497 scopus 로고    scopus 로고
    • Development of linear, ensemble, and nonlinear models for the prediction and interpretation of the biological activity of a set of PDGFR inhibitors
    • Guha, R.; Jurs, P. C. Development of linear, ensemble, and nonlinear models for the prediction and interpretation of the biological activity of a set of PDGFR inhibitors. J. Chem. Inf. Comput. Sci. 2004, 44, 2179-2189.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 2179-2189
    • Guha, R.1    Jurs, P.C.2
  • 15
    • 20444399504 scopus 로고    scopus 로고
    • Boosting: An ensemble learning tool for compound classification and QSAR modeling
    • Svetnik, V.; Wang, T.; Tong, C.; Liaw, A.; Sheridan, R. P.; Song, Q. Boosting: An ensemble learning tool for compound classification and QSAR modeling. J. Chem. Inf. Model. 2005, 45, 786-799.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 786-799
    • Svetnik, V.1    Wang, T.2    Tong, C.3    Liaw, A.4    Sheridan, R.P.5    Song, Q.6
  • 17
    • 0347761417 scopus 로고    scopus 로고
    • Improving the classification accuracy in chemistry via boosting technique
    • He, P.; Xu, C.-J.; Liang, Y.-Z.; Fang, K.-T. Improving the classification accuracy in chemistry via boosting technique. Chemom. Intell. Lab. Syst. 2004, 70, 39-46.
    • (2004) Chemom. Intell. Lab. Syst. , vol.70 , pp. 39-46
    • He, P.1    Xu, C.-J.2    Liang, Y.-Z.3    Fang, K.-T.4
  • 19
    • 0031211090 scopus 로고    scopus 로고
    • A decision-theoretic generalization of online learning and an application to boosting
    • Freund, Y.; Schapire, R. A decision-theoretic generalization of online learning and an application to boosting. J. Comput. Syst. Sci. 1997, 55, 119-139.
    • (1997) J. Comput. Syst. Sci. , vol.55 , pp. 119-139
    • Freund, Y.1    Schapire, R.2
  • 20
    • 84867083312 scopus 로고    scopus 로고
    • Boosting in linear discriminant analysis
    • Skurichina, M.; Duin, R. P. W. Boosting in linear discriminant analysis. Lect. Notes Comput. Sci. 2000, 1857, 190-199.
    • (2000) Lect. Notes Comput. Sci. , vol.1857 , pp. 190-199
    • Skurichina, M.1    Duin, R.P.W.2
  • 21
    • 0036080160 scopus 로고    scopus 로고
    • Bagging, boosting and the random subspace method for linear classifiers
    • Skurichina, M.; Duin, R. P. W. Bagging, boosting and the random subspace method for linear classifiers. Pattern Anal. Appl. 2002, 5, 121-135.
    • (2002) Pattern Anal. Appl. , vol.5 , pp. 121-135
    • Skurichina, M.1    Duin, R.P.W.2
  • 23
    • 35248862907 scopus 로고    scopus 로고
    • An introduction to boosting and leveraging
    • Meir, R.; Rätsch, G. An introduction to boosting and leveraging. Lect. Notes Comput. Sci. 2003, 2600, 118-183.
    • (2003) Lect. Notes Comput. Sci. , vol.2600 , pp. 118-183
    • Meir, R.1    Rätsch, G.2
  • 24
    • 0032139235 scopus 로고    scopus 로고
    • The random subspace method for constructing decision forests
    • Ho, T. K. The random subspace method for constructing decision forests. IEEE Trans. Pattern Anal. Mach. Intell. 1998, 20, 832-844.
    • (1998) IEEE Trans. Pattern Anal. Mach. Intell. , vol.20 , pp. 832-844
    • Ho, T.K.1
  • 25
    • 0030211964 scopus 로고    scopus 로고
    • Bagging predictors
    • Breiman, L. Bagging predictors. Mach. Learn. 1996, 24, 123-140.
    • (1996) Mach. Learn. , vol.24 , pp. 123-140
    • Breiman, L.1
  • 26
    • 35048862917 scopus 로고    scopus 로고
    • That elusive diversity in classifier ensembles
    • Kuncheva, L. That elusive diversity in classifier ensembles. Lect. Notes Comput. Sci. 2003, 2652, 1126-1138.
    • (2003) Lect. Notes Comput. Sci. , vol.2652 , pp. 1126-1138
    • Kuncheva, L.1
  • 27
    • 84858544084 scopus 로고    scopus 로고
    • Boosting the Fisher Linear Discriminant with random feature subsets
    • Springer: Berlin, Heidelberg
    • Arodź, T. Boosting the Fisher Linear Discriminant with random feature subsets. In Computer Recognition Systems, Advances in Soft Computing; Springer: Berlin, Heidelberg, 2005.
    • (2005) Computer Recognition Systems, Advances in Soft Computing
    • Arodź, T.1
  • 28
    • 0037403516 scopus 로고    scopus 로고
    • Measures of diversity in classifier ensembles and their relationship with the ensemble accuracy
    • Kuncheva, L. I.; Whitaker, C. J. Measures of diversity in classifier ensembles and their relationship with the ensemble accuracy. Mach. Learn. 2003, 51, 181-207.
    • (2003) Mach. Learn. , vol.51 , pp. 181-207
    • Kuncheva, L.I.1    Whitaker, C.J.2
  • 29
    • 10444221886 scopus 로고    scopus 로고
    • Diversity creation methods: A survey and categorisation
    • Brown, G.; Wyatt, J.; Harris, R.; Yao, X. Diversity creation methods: A survey and categorisation. Inf. Fusion 2005, 6, 5-20.
    • (2005) Inf. Fusion , vol.6 , pp. 5-20
    • Brown, G.1    Wyatt, J.2    Harris, R.3    Yao, X.4
  • 30
    • 0032280519 scopus 로고    scopus 로고
    • Boosting the margin: A new explanation for the effectiveness of voting methods
    • Schapire, R. E.; Freund, Y.; Bartlett, P.; Lee, W. S. Boosting the margin: a new explanation for the effectiveness of voting methods. Ann. Stat. 1998, 26, 1651-1686.
    • (1998) Ann. Stat. , vol.26 , pp. 1651-1686
    • Schapire, R.E.1    Freund, Y.2    Bartlett, P.3    Lee, W.S.4
  • 32
    • 0032112107 scopus 로고    scopus 로고
    • Prediction of human intestinal absorption of drug compounds from molecular structure
    • Wessel, M. D.; Jurs, P. C.; Tolan, J. W.; Muskal, S. M. Prediction of human intestinal absorption of drug 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
  • 33
    • 5444272497 scopus 로고    scopus 로고
    • Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents
    • Xue, Y.; Li, Z. R.; Yap, C. W.; Sun, L. Z.; Chen, X.; Chen, Y. Z. Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents. J. Chem. Inf. Comput. Sci. 2004, 44, 1630-1638.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1630-1638
    • Xue, Y.1    Li, Z.R.2    Yap, C.W.3    Sun, L.Z.4    Chen, X.5    Chen, Y.Z.6
  • 34
    • 0032518454 scopus 로고    scopus 로고
    • A general pattern for substrate recognition by P-glycoprotein
    • Seelig, A. A general pattern for substrate recognition by P-glycoprotein. Eur. J. Biochem. 1998, 251, 252-261.
    • (1998) Eur. J. Biochem. , vol.251 , pp. 252-261
    • Seelig, A.1
  • 35
    • 0037278765 scopus 로고    scopus 로고
    • Prolongation of the QT interval and cardiac arrhythmias associated with cisapride: Limitations of the pharmacoepidemiological studies conducted and proposals for the future
    • Layton, D.; Key, C.; Shakir, S. A. Prolongation of the QT interval and cardiac arrhythmias associated with cisapride: limitations of the pharmacoepidemiological studies conducted and proposals for the future. Pharmacoepidemiol. Drug Saf. 2003, 12, 31-40.
    • (2003) Pharmacoepidemiol. Drug Saf. , vol.12 , pp. 31-40
    • Layton, D.1    Key, C.2    Shakir, S.A.3
  • 36
    • 0030071326 scopus 로고    scopus 로고
    • The long QT syndrome: A review of recent molecular genetic and physiologic discoveries
    • Keating, M. T. The long QT syndrome: A review of recent molecular genetic and physiologic discoveries. Medicine 1996, 75, 1-5.
    • (1996) Medicine , vol.75 , pp. 1-5
    • Keating, M.T.1
  • 37
    • 10644295566 scopus 로고    scopus 로고
    • Proarrhythmic consequences of a KCNQ1 AKAP-binding domain mutation. Computational models of whole cells and heterogeneous tissue
    • Saucerman, J. J.; Healy, S. N.; Belik, M. E.; Puglisi, J. L.; McCulloch, A. D. Proarrhythmic consequences of a KCNQ1 AKAP-binding domain mutation. Computational models of whole cells and heterogeneous tissue. Circ. Res. 2004, 95, 1216-1224.
    • (2004) Circ. Res. , vol.95 , pp. 1216-1224
    • Saucerman, J.J.1    Healy, S.N.2    Belik, M.E.3    Puglisi, J.L.4    McCulloch, A.D.5
  • 38
    • 0036258115 scopus 로고    scopus 로고
    • Safety of nonantiarrhythmic drugs that prolong the QT interval or induce torsade de pointes: An overview
    • Ponti, F. D.; Poluzzi, E.; Cavalli, A.; Recanatini, M.; Montanaro, N. Safety of nonantiarrhythmic drugs that prolong the QT interval or induce torsade de pointes: an overview. Drug Safety 2002, 25, 263-286.
    • (2002) Drug Safety , vol.25 , pp. 263-286
    • Ponti, F.D.1    Poluzzi, E.2    Cavalli, A.3    Recanatini, M.4    Montanaro, N.5
  • 39
    • 0027218689 scopus 로고
    • Biochemistry of multidrug resistance mediated by the multidrug transporter
    • Gottesman, M.; Pastan, I. Biochemistry of multidrug resistance mediated by the multidrug transporter. Annu. Rev. Biochem. 1993, 62, 385-427.
    • (1993) Annu. Rev. Biochem. , vol.62 , pp. 385-427
    • Gottesman, M.1    Pastan, I.2
  • 40
    • 0034676318 scopus 로고    scopus 로고
    • Classification of multidrug-resistance reversal agents using structure-based descriptors and linear discriminant analysis
    • Bakken, G. A.; Jurs, P. C. Classification of multidrug-resistance reversal agents using structure-based descriptors and linear discriminant analysis J. Med. Chem. 2000, 43, 4534-4541.
    • (2000) J. Med. Chem. , vol.43 , pp. 4534-4541
    • Bakken, G.A.1    Jurs, P.C.2
  • 45
    • 0037208305 scopus 로고    scopus 로고
    • Using general regression and probabilistic neural networks to predict human intestinal absorption with topological descriptors derived from two-dimensional chemical structures
    • Niwa, T. Using general regression and probabilistic neural networks to predict human intestinal absorption with topological descriptors derived from two-dimensional chemical structures. J. Chem. Inf. Comput. Sci. 2003, 43, 113-119.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 113-119
    • Niwa, T.1
  • 46
    • 0037171818 scopus 로고    scopus 로고
    • A computational ensemble pharmacophore model for identifying sub-strates of P-glycoprotein
    • Penzotti, J. E.; Lamb, M. L.; Evensen, E.; Grootenhuis, P. D. J. A computational ensemble pharmacophore model for identifying sub-strates of P-Glycoprotein. J. Med. Chem. 2002, 45, 1737-1740.
    • (2002) J. Med. Chem. , vol.45 , pp. 1737-1740
    • Penzotti, J.E.1    Lamb, M.L.2    Evensen, E.3    Grootenhuis, P.D.J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.