3D-modelling and prediction by WHIM descriptors. Part 6. Application of WHIM descriptors in QSAR studies

Quantitative Structure-Activity Relationships

Volumn 16, Issue 2, 1997, Pages 120-125

  Todeschini, Roberto ^a   Gramatica, Paola ^a  

^a Department of Environmental Sciences ^*  (Italy)

Author keywords

Chemometrics; Chlorobenzenes; Dioxin analogues; Environmental chemistry; Genetic algorithms; Molecular descriptors; N,N dimethyl 2 halophenethyl amines; Variable subset selection; WHIM descriptors

Indexed keywords

BINDING ENERGY; CHEMICAL PROPERTIES; GENETIC ALGORITHMS; MOLECULAR GRAPHICS; ORGANIC POLLUTANTS; PHYSICOCHEMICAL PROPERTIES;

CHEMOMETRICES; CHLOROBENZENE; DESCRIPTORS; DIOXIN ANALOG; ENVIRONMENTAL CHEMISTRY; MOLECULAR DESCRIPTORS; N,N-DIMETHYL-2-HALOPHENETHYL-AMINE; PHYSICOCHEMICAL PROPERTY; VARIABLE SUBSET SELECTIONS; WHIM DESCRIPTOR;

COMPUTATIONAL CHEMISTRY;

ADRENALIN; CHLOROBENZENE; DIOXIN; HISTAMINE; N,N DIMETHYL 2 HALOPHENETHYLAMINE; PHENETHYLAMINE DERIVATIVE; UNCLASSIFIED DRUG; UNSPECIFIC MONOOXYGENASE;

ARTICLE; BIOACCUMULATION; ENZYME INDUCTION; LIPOPHILICITY; MOLECULAR MODEL; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING; SOLUBILITY; STRUCTURE ACTIVITY RELATION;

EID: 0030890102     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.19970160204     Document Type: Article

References (18)

1. Todeschini, R. and Gramatica, P., Quant. Struct.-Act. Relat., Part 5, 16, 113-119 (1997)
2. Todeschini, R., Lasagni, M. and Marengo, E., J. Chemometrics 8, 263-272 (1994).
3. Todeschini, R., Gramatica, P. and Provenzani, R., Chemometrics and Intelligent Laboratory Systems 27, 221-229 (1995). Part 2.
4. Todeschini, R., Vighi, M., Provenzani, R., Finizio, A. and Gramatica, P., Chemosphere 32, 1527-1545 (1996). Part 3.
5. Todeschini, R., Bettiol, C., Giurin, G., Gramatica, P., Miana, P. and Argese, E., Chemosphere 33, 71-79 (1996). Part 4.
6. Poso, A., Tuppurainen, K., Ruuskanen, J. and Gynther, J., J. Mol. Struct. (Theochem) 282, 259-264 (1993).
7. Sulea, T., Kurunczi, L. and Simon, Z., SAR and QSAR in Environ. Res 3, 37-61 (1995).
8. Unger, S.H. and Hansch, C., J. Med. Chem. 16, 745-749 (1973).
9. Kubinyi, H. (Ed.), QSAR: Hansch Analysis and Related Approaches. VCH Publ., Weinheim 1993, pp. 57-68.
10. Lide, D.R. (Ed.), CRC Handbook of Chemistry and Physics, 75th, 1995.
11. Figueroa, I.C. and Simmons, M.S., Environ. Toxicol. Chem. 10, 323-329 (1991).
12. Isnard, P. and Lambert, S., Chemosphere 17, 21-34 (1988).
13. Ribo, J.M. and Kaiser, K.L.E., Chemosphere 12, 1421-1442 (1983).
14. HyperChem-rel. 4 for Windows, Autodesk, Inc., Sausalito, CA (USA). 1995.
15. WHIM-3D/QSAR-rel 1.0 for Windows, Talete srl, Milano (Italy), 1996.
16. Leardi, R., Boggia, R. and Terrile, M., Journal of Chemometrics 6, 267-281 (1992).
17. Todeschini, R., Cazar, R. and Collina, E., Chemometrics and Intelligent Laboratory Systems 15, 51-59 (1992).
18. Todeschini, R., Moro, G., Boggia, R., Bonati, L., Cosentino, U., Lasagni, M. and Pitea, D., Chemometrics and Intelligent Laboratory Systems, in press.