메뉴 건너뛰기




Volumn 42, Issue 5, 2002, Pages 1043-1052

The maximum common substructure as a molecular depiction in a supervised classification context: Experiments in quantitative structure/biodegradability relationships

Author keywords

[No Author keywords available]

Indexed keywords

DATA SETS;

EID: 0036708522     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci020017w     Document Type: Article
Times cited : (35)

References (40)
  • 1
    • 0011444343 scopus 로고    scopus 로고
    • Council Directive 67/548/EEC relating to the classification, packaging and labeling of dangerous substances, as amended [OJ 196, 16.8.1967]
    • Council Directive 67/548/EEC relating to the classification, packaging and labeling of dangerous substances, as amended [OJ 196, 16.8.1967].
  • 2
    • 0011493835 scopus 로고    scopus 로고
    • Directive 88/379/EEC relating to the classification, packaging and labeling of dangerous preparations [OJ L 187, 16.7.1988]
    • Directive 88/379/EEC relating to the classification, packaging and labeling of dangerous preparations [OJ L 187, 16.7.1988].
  • 3
    • 0011493836 scopus 로고    scopus 로고
    • Council Regulation (EEC) 793/93 on evaluation and control of risks of existing substances [OJ L 84, 5.4.1993]
    • Council Regulation (EEC) 793/93 on evaluation and control of risks of existing substances [OJ L 84, 5.4.1993].
  • 4
    • 0011397248 scopus 로고    scopus 로고
    • Directive 76/769/EEC relating to restrictions on the marketing and use of certain dangerous substances and preparations [OJ L 262, 27.9.1976]
    • Directive 76/769/EEC relating to restrictions on the marketing and use of certain dangerous substances and preparations [OJ L 262, 27.9.1976].
  • 6
    • 4243858023 scopus 로고
    • Structure-activity relationships for biodegradation
    • Organisation for Economic Cooperation and Development, Paris
    • Structure-activity relationships for biodegradation. Environment monograph no. 68, Organisation for Economic Cooperation and Development, Paris, 1993.
    • (1993) Environment monograph , vol.68
  • 7
    • 0000038474 scopus 로고    scopus 로고
    • Prediction of biodegradability from chemical structure
    • Peijnenburg, W.J.G.M., Damborsky J.I., Eds.; Kluwer Academic Publishers
    • Loonen, H.; Lindgren, F.; Hansen, B.; Karcher, W. Prediction of biodegradability from chemical structure. In Biodegradability prediction; Peijnenburg, W.J.G.M., Damborsky J.I., Eds.; Kluwer Academic Publishers: 1996; pp 105-113.
    • (1996) Biodegradability prediction , pp. 105-113
    • Loonen, H.1    Lindgren, F.2    Hansen, B.3    Karcher, W.4
  • 8
    • 0030022676 scopus 로고    scopus 로고
    • On the usefulness and reliability of existing QSBRs for risk assessment and priority setting
    • Langenberg, J.H.; Peijnenburg, W.J.G.M.; Rorije, E. On the usefulness and reliability of existing QSBRs for risk assessment and priority setting. SAR QSAR Environ. Res. 1996, 5, 1-16.
    • (1996) SAR QSAR Environ. Res. , vol.5 , pp. 1-16
    • Langenberg, J.H.1    Peijnenburg, W.J.G.M.2    Rorije, E.3
  • 9
    • 0033103838 scopus 로고    scopus 로고
    • Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test
    • Rorije, E.; Loonen, H.; Muller, M.; Klopman, G.; Peijnenburg, W. Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test. Chemosphere 1999, 38, 1409-1417.
    • (1999) Chemosphere , vol.38 , pp. 1409-1417
    • Rorije, E.1    Loonen, H.2    Muller, M.3    Klopman, G.4    Peijnenburg, W.5
  • 10
    • 0026769273 scopus 로고
    • Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data
    • Howard, P.H.; Boethling, R.S.; Stiteler, W.M. Predictive Model for Aerobic Biodegradability Developed from a File of Evaluated Biodegradation Data. Environ. Toxicol. Chem. 1992, 11, 593-603.
    • (1992) Environ. Toxicol. Chem. , vol.11 , pp. 593-603
    • Howard, P.H.1    Boethling, R.S.2    Stiteler, W.M.3
  • 13
    • 0003128825 scopus 로고    scopus 로고
    • The META - CASETOX system
    • Peijnenburg, W.J.G.M., Damborsky J.I., Eds.; Kluwer Academic Publishers
    • Klopman, G. The META - CASETOX system. In Biodegrndabilily Prediction; Peijnenburg, W.J.G.M., Damborsky J.I., Eds.; Kluwer Academic Publishers: 1996; pp 27-40.
    • (1996) Biodegrndabilily Prediction , pp. 27-40
    • Klopman, G.1
  • 14
    • 0011452149 scopus 로고    scopus 로고
    • Council Directive 92/32/EEC amending for the seventh time Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relative to the classification, packaging and labeling of dangerous substances, as amended [OJ L154, 5.6.1992]
    • Council Directive 92/32/EEC amending for the seventh time Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relative to the classification, packaging and labeling of dangerous substances, as amended [OJ L154, 5.6.1992].
  • 15
    • 0011444838 scopus 로고    scopus 로고
    • Commission Directive 93/21/EEC adapting to technical progress for the 18th time Council Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relating to the classification, packaging and labeling of dangerous substances [OJ L 110, 4.5.1993]
    • Commission Directive 93/21/EEC adapting to technical progress for the 18th time Council Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relating to the classification, packaging and labeling of dangerous substances [OJ L 110, 4.5.1993].
  • 16
    • 0011493180 scopus 로고    scopus 로고
    • Commission Directive 96/54/EC adapting to technical progress for the twenty-second time Council Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relating to the classification, packaging and labeling of dangerous substances [OJ L 248, 30.09.1996]
    • Commission Directive 96/54/EC adapting to technical progress for the twenty-second time Council Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relating to the classification, packaging and labeling of dangerous substances [OJ L 248, 30.09.1996].
  • 17
    • 0011444839 scopus 로고    scopus 로고
    • Commission Directive 92/69/EEC to technical progress for the seventeenth time Council Directive 67/548/EEC on the approximation of laws, regulations and administrative provisions relating to the classification, packaging and labeling of dangerous substances [OJ L 383, 29.12.]
    • Commission Directive 92/69/EEC to technical progress for the seventeenth time Council Directive 67/548/EEC on the approximation of laws, regulations and administrative provisions relating to the classification, packaging and labeling of dangerous substances [OJ L 383, 29.12.].
  • 20
    • 0001915172 scopus 로고
    • Biodegradation data evaluation for structure/biodegradability relations
    • Howard, P.H.; Hueber, A.E.; Boethling, R.S. Biodegradation Data Evaluation for Structure/Biodegradability Relations. Environ. Toxicol. Chem. 1987, 6, 1-10.
    • (1987) Environ. Toxicol. Chem. , vol.6 , pp. 1-10
    • Howard, P.H.1    Hueber, A.E.2    Boethling, R.S.3
  • 21
    • 84996033884 scopus 로고
    • Recognition of the largest common fragment among a variety of chemical structures
    • Takahashi, Y.; Satoh, Y.; Sasaki, S. Recognition of the Largest Common Fragment among a Variety of Chemical Structures. Anal. Sci. 1987, 3, 23-28.
    • (1987) Anal. Sci. , vol.3 , pp. 23-28
    • Takahashi, Y.1    Satoh, Y.2    Sasaki, S.3
  • 22
    • 33751392562 scopus 로고
    • Molecular substructure similarity searching: Efficient retrieval in two-dimensional structure databases
    • Hagadone, T.R. Molecular Substructure Similarity Searching: Efficient Retrieval in two-Dimensional Structure Databases. J. Chem. Inf. Comput. Sci. 1992, 32, 515-521.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 515-521
    • Hagadone, T.R.1
  • 23
    • 0011444840 scopus 로고    scopus 로고
    • .
  • 25
    • 0036522746 scopus 로고    scopus 로고
    • Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm
    • Raymond, J.W.; Gardiner, E.J.; Willett, P. Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm. J. Chem. Inf. Comput. Sci. 2002, 42, 305-316.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 305-316
    • Raymond, J.W.1    Gardiner, E.J.2    Willett, P.3
  • 26
    • 0019599369 scopus 로고
    • Use of a maximal common subgraph algorithm in the automatic identification of the ostensible bond changes occurring in chemical reactions
    • McGregor, J.J.; Willett, P. Use of a maximal common subgraph algorithm in the automatic identification of the ostensible bond changes occurring in chemical reactions. J. Chem. Inf. Comput. Sci. 1981, 21, 137-140.
    • (1981) J. Chem. Inf. Comput. Sci. , vol.21 , pp. 137-140
    • McGregor, J.J.1    Willett, P.2
  • 27
    • 0019909679 scopus 로고
    • Backtrack search algorithms and the maximal common subgraph problem
    • McGregor, J.J. Backtrack Search Algorithms and the Maximal Common Subgraph Problem. Software-Practice Experience 1982, 42, 23-34.
    • (1982) Software-Practice Experience , vol.42 , pp. 23-34
    • McGregor, J.J.1
  • 28
    • 51249191195 scopus 로고
    • A note on the derivation of maximal common subgraphs of two directed or undirected graphs
    • Levi, G. A note on the derivation of maximal common subgraphs of two directed or undirected graphs. Calcolo 1972, 9, 341-352.
    • (1972) Calcolo , vol.9 , pp. 341-352
    • Levi, G.1
  • 29
    • 0011457976 scopus 로고
    • Problèmes à temps fixe
    • Ciarlet, P.G., Lions, J.L., Eds.; Masson
    • Dacunha-Castelle, D.; Duflo, M. Problèmes à temps fixe. In Probabilités et Statistiques; Ciarlet, P.G., Lions, J.L., Eds.; Masson, 1994; pp 134-138.
    • (1994) Probabilités et Statistiques , pp. 134-138
    • Dacunha-Castelle, D.1    Duflo, M.2
  • 36
    • 0035283313 scopus 로고    scopus 로고
    • Robust classification for imprecise environments
    • Provost, F.; Fawcett, T. Robust Classification for Imprecise Environments. Machine Learning J. 2001, 42.
    • (2001) Machine Learning J. , pp. 42
    • Provost, F.1    Fawcett, T.2
  • 37
    • 0011494912 scopus 로고    scopus 로고
    • GNU General Public License
    • Fawcett T. . GNU General Public License.
    • Fawcett, T.1
  • 39
    • 0025002644 scopus 로고
    • Identification of maximal common substructures in structure/activity studies
    • Yuan, S.; Zheng, C.; Zhao, X.; Zeng F. Identification of maximal common substructures in structure/activity studies. Anal. Chim. Acta 1990, 235, 239-241.
    • (1990) Anal. Chim. Acta , vol.235 , pp. 239-241
    • Yuan, S.1    Zheng, C.2    Zhao, X.3    Zeng, F.4
  • 40
    • 33751391841 scopus 로고
    • Automatic identification of molecular similarity using reduced-graph representation of chemical structure
    • Takahashi, Y.; Sukekawa, M.; Sasaka, S. Automatic identification of molecular similarity using reduced-graph representation of chemical structure. J. Chem. Inf. Comput. Sci. 1992, 32, 639-643.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 639-643
    • Takahashi, Y.1    Sukekawa, M.2    Sasaka, S.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.