메뉴 건너뛰기




Volumn 41, Issue 1, 2001, Pages 168-175

Results of a New Classification Algorithm Combining K Nearest Neighbors and Recursive Partitioning

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

EID: 0000177416     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0003348     Document Type: Article
Times cited : (26)

References (39)
  • 1
  • 2
    • 0030026012 scopus 로고    scopus 로고
    • Using Artificial Neural Networks to Predict Biological Activity from Simple Molecular Structural Considerations
    • Burden, F. R. Using Artificial Neural Networks to Predict Biological Activity from Simple Molecular Structural Considerations. Quant. Struct.-Act. Relat. 1996, 15, 7-11.
    • (1996) Quant. Struct.-Act. Relat. , vol.15 , pp. 7-11
    • Burden, F.R.1
  • 3
    • 0002116138 scopus 로고
    • New Approaches to QSAR: Neural Networks and Machine Learning. Perspect
    • King, R. D.; Hirst, J. D.; Sternberg, M. J. E. New Approaches to QSAR: Neural Networks and Machine Learning. Perspect. Drug Discov. Des. 1993, 1, 279-290.
    • (1993) Drug Discov. Des. , vol.1 , pp. 279-290
    • King, R.D.1    Hirst, J.D.2    Sternberg, M.J.E.3
  • 4
    • 0033002003 scopus 로고    scopus 로고
    • Strategies Toward Predicting Peptide Cellular Permeability from Computed Molecular Descriptors
    • Goodwin, J. T.; Mao, B.; Vidmar, T. J.; Conradi, R. A.; Burton, P. S. Strategies Toward Predicting Peptide Cellular Permeability From Computed Molecular Descriptors. J. Pept. Res. 1999, 53, 355-369.
    • (1999) J. Pept. Res. , vol.53 , pp. 355-369
    • Goodwin, J.T.1    Mao, B.2    Vidmar, T.J.3    Conradi, R.A.4    Burton, P.S.5
  • 5
    • 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
  • 6
    • 0032585545 scopus 로고    scopus 로고
    • Evaluation of Dynamic Polar Molecular Surface Area as Predictor of Drug Absorption: Comparison with Other Computational and Experimental Predictors
    • Palm, K.; Luthman, K.; Ungell, A.; Strandlund, G.; Beigi, F.; Lundahl, P.; Artursson, P. Evaluation of Dynamic Polar Molecular Surface Area as Predictor of Drug Absorption: Comparison with Other Computational and Experimental Predictors. J. Med. Chem. 1998, 41, 5382-5392.
    • (1998) J. Med. Chem. , vol.41 , pp. 5382-5392
    • Palm, K.1    Luthman, K.2    Ungell, A.3    Strandlund, G.4    Beigi, F.5    Lundahl, P.6    Artursson, P.7
  • 7
    • 0032619762 scopus 로고    scopus 로고
    • Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK, StAR, and METEOR
    • Greene, N.; Judson, P. N.; Langowski, J. J.; Marchant, C. A. Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK, StAR, and METEOR. SAR QSAR Environ. Res. 1999, 10, 299-314.
    • (1999) SAR QSAR Environ. Res. , vol.10 , pp. 299-314
    • Greene, N.1    Judson, P.N.2    Langowski, J.J.3    Marchant, C.A.4
  • 8
    • 0027954402 scopus 로고
    • Use of SAR in Computer-Assisted Prediction of Carcinogenicity and Mutagenicity of Chemicals by the TOPKAT Program
    • Enslein, K.; Gombar, V. K.; Blake, B. W. Use of SAR in Computer-Assisted Prediction of Carcinogenicity and Mutagenicity of Chemicals by the TOPKAT Program. Mutat. Res. 1994, 305, 47-61.
    • (1994) Mutat. Res. , vol.305 , pp. 47-61
    • Enslein, K.1    Gombar, V.K.2    Blake, B.W.3
  • 9
    • 0025015151 scopus 로고
    • The Structural Basis of the Mutagenicity of Chemicals in Salmonella Typhimurium: The Gene-Tox Data Base
    • Klopman, G.; Frierson, M. R.; Rosenkranz, H. S. The Structural Basis of the Mutagenicity of Chemicals in Salmonella Typhimurium: The Gene-Tox Data Base. Mutat. Res. 1990, 228, 1-50.
    • (1990) Mutat. Res. , vol.228 , pp. 1-50
    • Klopman, G.1    Frierson, M.R.2    Rosenkranz, H.S.3
  • 10
    • 0032572819 scopus 로고    scopus 로고
    • Can We Learn to Distinguish between "Drug-Like" and "Nondrug-Like" Molecules?
    • Ajay; Walters, W. P.; Murcko, M. A. Can We Learn To Distinguish Between "Drug-Like" and "Nondrug-Like" Molecules? J. Med. Chem. 1998, 41, 3314-3324.
    • (1998) J. Med. Chem. , vol.41 , pp. 3314-3324
    • Ajay, W.W.P.1    Murcko, M.A.2
  • 11
    • 0032572816 scopus 로고    scopus 로고
    • Scoring Scheme for Discriminating between Drugs and Nondrugs
    • Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating Between Drugs and Nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.A.2
  • 12
    • 0005910987 scopus 로고
    • The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients
    • Hansch, C.; Muir, R. M.; Fujita, T.; Maloney, P. P.; Geiger, E.; Streich, M. The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients. J. Am. Chem. Soc. 1963, 85, 2817-2824.
    • (1963) J. Am. Chem. Soc. , vol.85 , pp. 2817-2824
    • Hansch, C.1    Muir, R.M.2    Fujita, T.3    Maloney, P.P.4    Geiger, E.5    Streich, M.6
  • 13
    • 33749000228 scopus 로고
    • New Substituent Constant, π, Derived from Partition Coefficients
    • Fujita, T.; Iwasa, J.; Hansch, C. A. New Substituent Constant, π, Derived From Partition Coefficients. J. Am. Chem. Soc. 1964, 86, 5175-5180.
    • (1964) J. Am. Chem. Soc. , vol.86 , pp. 5175-5180
    • Fujita, T.1    Iwasa, J.2    Hansch, C.A.3
  • 14
    • 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 R.D. III1    Patterson, D.E.2    Bunce, J.D.3
  • 16
    • 0021529312 scopus 로고
    • Artificial Intelligence Approach to Structure-Activity Studies. Computer Automated Structure Evaluation of Biological Activity of Organic Molecules
    • (a) Klopman, G. Artificial Intelligence Approach to Structure-Activity Studies. Computer Automated Structure Evaluation of Biological Activity of Organic Molecules. J. Am. Chem. Soc. 1984, 106, 7315-7321.
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 7315-7321
    • Klopman, G.1
  • 18
    • 0033602543 scopus 로고    scopus 로고
    • Diversity Analysis of 14156 Molecules Tested by the National Cancer Institute for Anti-HIV Activity Using the Quantitative Structure-Activity Relational Expert System MCASE
    • Klopman, G.; Tu, M. Diversity Analysis of 14156 Molecules Tested by the National Cancer Institute for Anti-HIV Activity Using the Quantitative Structure-Activity Relational Expert System MCASE. J. Med. Chem. 1999, 42, 992-998.
    • (1999) J. Med. Chem. , vol.42 , pp. 992-998
    • Klopman, G.1    Tu, M.2
  • 19
    • 0000128084 scopus 로고    scopus 로고
    • Recursive Partitioning Analysis of a Large Structure-Activity Data Set Using Three-Dimensional Descriptors
    • Chen, X.; Rusinko, A., III; Young, S. S. Recursive Partitioning Analysis of a Large Structure-Activity Data Set Using Three-Dimensional Descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 1054-1062.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 1054-1062
    • Chen, X.1    Rusinko A. III2    Young, S.S.3
  • 20
    • 0032619115 scopus 로고    scopus 로고
    • Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery
    • Stanton, D. T.; Morris, T. W.; Roychoudhury, S.; Parker, C. N. Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery. J. Chem. Inf. Comput. Sci. 1999, 39, 21-27.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 21-27
    • Stanton, D.T.1    Morris, T.W.2    Roychoudhury, S.3    Parker, C.N.4
  • 21
    • 13044300880 scopus 로고    scopus 로고
    • Quantitative Structure-Activity Relationship Modeling of Dopamine D1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms-Partial Least-Squares, and K Nearest Neighbor Methods
    • Hoffman, B.; Cho, S. J.; Zheng, W.; Wyrick, S.; Nichols, D. E.; Mailman, R. B.; Tropsha, A. Quantitative Structure-Activity Relationship Modeling of Dopamine D1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms-Partial Least-Squares, and K Nearest Neighbor Methods. J. Med. Chem. 1999, 42, 3217-3226.
    • (1999) J. Med. Chem. , vol.42 , pp. 3217-3226
    • Hoffman, B.1    Cho, S.J.2    Zheng, W.3    Wyrick, S.4    Nichols, D.E.5    Mailman, R.B.6    Tropsha, A.7
  • 23
    • 0004067283 scopus 로고
    • Technical Report No. 113; Department of Statistics, Stanford University: Stanford, CA, November
    • Friedman, J. H. Flexible Metric Nearest Neighbor Classification; Technical Report No. 113; Department of Statistics, Stanford University: Stanford, CA, November 1994.
    • (1994) Flexible Metric Nearest Neighbor Classification
    • Friedman, J.H.1
  • 24
    • 0001473437 scopus 로고
    • On the Estimation of a Probability Density Function and Mode
    • Parzen, E. On the Estimation of a Probability Density Function and Mode. Ann. Math. Stat. 1962, 33, 1065-1076.
    • (1962) Ann. Math. Stat. , vol.33 , pp. 1065-1076
    • Parzen, E.1
  • 25
    • 0030196823 scopus 로고    scopus 로고
    • Comparison of Adaptive Methods for Function Estimation from Samples
    • Cherkassky, V. S.; Gehring, D.; Mulier, F. Comparison of Adaptive Methods for Function Estimation from Samples. IEEE Trans. N.N. 1996, 7, 969-984.
    • (1996) IEEE Trans. N.N. , vol.7 , pp. 969-984
    • Cherkassky, V.S.1    Gehring, D.2    Mulier, F.3
  • 26
    • 0006178946 scopus 로고
    • Problems in the Analysis of Survey Data, and a Proposal
    • Morgan, J. N.; Sonquist, J. A. Problems in the Analysis of Survey Data, and a Proposal. J. Am. Stat. Assoc. 1963, 58, 415-435.
    • (1963) J. Am. Stat. Assoc. , vol.58 , pp. 415-435
    • Morgan, J.N.1    Sonquist, J.A.2
  • 28
    • 0017480535 scopus 로고
    • A Recursive Partitioning Decision Rule for Nonparametric Classification
    • Friedman, J. H. A Recursive Partitioning Decision Rule for Nonparametric Classification. IEEE Trans. Comput. 1977, 26, 404-408.
    • (1977) IEEE Trans. Comput. , vol.26 , pp. 404-408
    • Friedman, J.H.1
  • 29
    • 0000378338 scopus 로고    scopus 로고
    • Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle
    • Zheng, W.; Tropsha, A. Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle. J. Chem. Inf. Comput. Sci. 2000, 40, 185-194.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 185-194
    • Zheng, W.1    Tropsha, A.2
  • 32
    • 84937317738 scopus 로고
    • The Acquisition of Stress: A Data-Oriented Approach
    • Daelemans, W.; Durieux, G.; Gillis, S. The Acquisition of Stress: A Data-Oriented Approach. Comput. Linguistics 1994, 20, 421-451.
    • (1994) Comput. Linguistics , vol.20 , pp. 421-451
    • Daelemans, W.1    Durieux, G.2    Gillis, S.3
  • 33
    • 0031334221 scopus 로고    scopus 로고
    • Selection of Relevant Features and Examples in Machine Learning
    • Blum, A. L.; Langley, P. Selection of Relevant Features and Examples in Machine Learning. Artif. Intell. 1997, 97, 245-271.
    • (1997) Artif. Intell. , vol.97 , pp. 245-271
    • Blum, A.L.1    Langley, P.2
  • 34
    • 0347416686 scopus 로고    scopus 로고
    • National Cancer Institute, Bethesda, MD
    • National Cancer Institute, Bethesda, MD, http://www.nci.nih.gov.
  • 35
    • 0346786195 scopus 로고    scopus 로고
    • MDL Information Systems, Inc., 14600 Catalina St., San Leandro, CA 94577
    • MDL Information Systems, Inc., 14600 Catalina St., San Leandro, CA 94577.
  • 36
    • 0039700206 scopus 로고    scopus 로고
    • Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis
    • Xue, L.; Godden, J.; Gao, H.; Bajorath, J. Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis. J. Chem. Inf. Comput. Sci. 1999, 39, 699-704.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 699-704
    • Xue, L.1    Godden, J.2    Gao, H.3    Bajorath, J.4
  • 37
    • 0033217369 scopus 로고    scopus 로고
    • Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network
    • Gini, G.; Lorenzini, M. Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network. J. Chem. Inf. Comput. Sci. 1999, 39, 1076-1080.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1076-1080
    • Gini, G.1    Lorenzini, M.2
  • 38
    • 0033219692 scopus 로고    scopus 로고
    • Structure-Activity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Calculated Molecular Descriptors with Principal Component Analysis and Neural Network Methods
    • Vendrame, R.; Braga, R. S.; Takahata, Y.; Galvao, D. S. Structure-Activity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Calculated Molecular Descriptors with Principal Component Analysis and Neural Network Methods. J. Chem. Inf. Comput. Sci. 1999, 39, 1094-1104.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1094-1104
    • Vendrame, R.1    Braga, R.S.2    Takahata, Y.3    Galvao, D.S.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.