3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of WHIM descriptors

Quantitative Structure-Activity Relationships

Volumn 16, Issue 2, 1997, Pages 113-119

  Todeschini, Roberto ^a   Gramatica, Paola ^a  

^a Department of Environmental Sciences ^*  (Italy)

Author keywords

3D QSAR; Molecular descriptors; WHIM descriptors

Indexed keywords

COMPUTATIONAL CHEMISTRY; PRINCIPAL COMPONENT ANALYSIS;

3-DIMENSIONAL; 3D MODELS; 3D-MODELING; 3D-QSAR; DESCRIPTORS; MODELLING AND PREDICTIONS; MOLECULAR DESCRIPTORS; SIMPLE++; THEORY DEVELOPMENT; WHIM DESCRIPTOR;

MOLECULES;

ARTICLE; ATOM; CHEMICAL STRUCTURE; INFORMATION; MOLECULAR MODEL; PHYSICAL CHEMISTRY; PREDICTION; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; THEORY; WEIGHT;

EID: 0030934104     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.19970160203     Document Type: Article

References (11)

1. Todeschini, R., Lasagni, M. and Marengo, E., J. Chemometrics 8, 263-272 (1994). Part 1.
2. Todeschini, R., Gramatica, P. and Provenzani R., Chemometrics and Intelligent Laboratory Systems 27, 221-229 (1995). Part 2.
3. Kier, L.B., Hall, L.H. and Frazer, J.W., J. Math. Chem. 7, 229-241 (1991).
4. Todeschini, R., Analytica Chimica Acta, in press.
5. HyperChem-rel.4 and Chemplus-rel. 1.0 for Windows, Autodesk, Inc., Sausalito, CA (USA), 1995.
6. WHIM-3D/QSAR-rel. 1.0 for Windows, Talete srl, Milano (Italy), 1996.
7. Leardi, R., Boggia, R. and Terrile, M., Journal of Chemometrics 6, 267-281 (1992).
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9. Todeschini, R., Bettiol, C., Giurin, G., Gramatica, P., Miana P. and Argese, E., Chemosphere 33, 71-79 (1996). Part 4.
10. Todeschini, R., Vighi, M., Provenzani, R., Finizio, A. and Gramatica, P., Chemosphere 32, 1527-1545 (1996). Part 3.
11. Todeschini, R. and Gramatica, P., Quant. Struct.-Act. Relat., Part 6, 16, 120-125 (1997).