Improving the predicting power of partial order based QSARs through linear extensions

Journal of Chemical Information and Computer Sciences

Volumn 42, Issue 4, 2002, Pages 806-811

  Carlsen, Lars ^a   Lerche, Dorte B ^b,c   Sørensen, Peter B ^b  

^a ROSKILDE UNIVERSITY   (Denmark)

^b NATIONAL ENVIRONMENTAL RESEARCH INSTITUTE   (Denmark)

^c UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

PARTIAL ORDER THEORY (POT);

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; PROBABILITY; REGRESSION ANALYSIS; SOLUBILITY;

MOLECULAR STRUCTURE;

ORGANIC COMPOUND;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; PROBABILITY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RISK ASSESSMENT; SOLUBILITY; STATISTICAL MODEL;

COMPUTER SIMULATION; LINEAR MODELS; ORGANIC CHEMICALS; PROBABILITY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RISK ASSESSMENT; SOLUBILITY;

EID: 0036628548     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010380n     Document Type: Article

References (19)

1. (a) Johnson, M.A.; Maggiora, G.M. Concepts and applications of molecular similarity; Wiley New York, 1990.
2. (b) Hermens, J.L.M. Quantitative Structure-Activity Relationships of environmental pollutants. In Handbook of Environmental Chemistry; Hutzinger, O., Ed.; Springer: Berlin, 1989; Vol. 2E, pp 111-162.
3. (c) Hermens, J.L.M.; Verhaar, H.J.M. QSAR in environmental toxicology and chemistry: recent developments. In Classical and 3D-QSAR in Agrochemistry and Toxicology.
4. (d) ACS Symposium Series; Hansch, C., Fujita, J., Eds.; American Chemical Society: Washington, DC, 1996.
5. (e) Quantitative Structure-Activity Relationships in Environmental Sciences-VII; Chen, F., Schüürmann, G., Eds.; Soc. Environ. Toxicol. Chem.: Pensacola, FL, 1997.
6. (a) Halfon, E.; Reggiani, M.G. On the ranking of chemicals for environmental hazard. Environ. Sci. Technol. 1986, 20, 1173-1179.
7. (b) Brüggemann, R.; Halfon, E.; Welzl, G.; Voigt, K.; Steinberg, C.E.W. Applying the concept of partially ordered sets on the ranking of near-shore sediments by a battery of tests. J. Chem. Inf. Comput. Sci. 2000, 41, 918-925.
8. (c) Brüggemann, R.; Halfon, E.; Bücherl, C. Theoretical base of the program "Hasse"; GSF-Bericht 20/95; Neuherberg; 1995.
9. Carlsen, L.; Sørensen, P.B.; Thomsen, M. Partial order ranking based QSAR's: Estimation of solubilities and octanol-water partitioning. Chemosphere 2001, 43, 295-302.
10. Brüggemann, Pudenz, S.; Carlsen, L.; Sørensen, P.B.; Thomsen, M.; Mishra R.K. The use of Hasse diagrams as a potential approach for inverse QSAR. SAR QSAR Environ. Res. 2001, 11,473-487.
11. Halfon, E.; Galani, S.; Brüggemann, R.; Provini, A. Selection of priority properties to assess environmental hazards of pesticides. Chemosphere 1966, 33, 1543-1562.
12. Brüggemann, R.; Bücherl, C.; Pudenz, S.; Steinberg, C.E.W. Application of the concept of partial order on comparative evaluation of environmental chemicals. Acta Hydrochim. Hydrobiol. 1999, 23, 170-178.
13. Fishburn, P.C. On the family of linear extensions of a partial order. J. Combinat. Theory 1974, 17, 240-243.
14. Graham, R.L. Linear Extensions of Partial Orders and the FKG Inequality. In Ordered Sets; Rival, I., Ed.; 1982; pp 213-236.
15. Sørensen, P.B.; Lerche, D.B.; Carlsen, L.; Brüggemann, R. Statistically approach for estimating the total set of linear orders. A possible way for analysing larger partial order sets. Order Theoretical Tools in Enviromental Science; Pudenz, S., Ed.; in press.
16. Carlsen, L.; Sørensen, P.B.; Thomsen, M.; Brüggemann, R. QSAR's Based on Partial Order Ranking. SAR QSAR Environ. Res., in press.
17. Hasse, H. Über die Klassenzahl abelscher Zahlkörper; Akademie Verlag: Berlin, 1952.
18. Davey, B.A.; Priestley, H.A. Introduction to Lattices and Order; Cambridge University Press: Cambridge, 1990.
19. Kamlet, M.J.; Doherty, R.M.; Abraham, M.H.; Carr, P.W.; Doherty, R.F.; Taft, R.W. Important differences between aqueous solubility relationships for aliphatic and aromatic solutes. J. Phys. Chem. 1987, 91, 1996-2004.