Товарищи, выручите, пжалста, ещё вот с этим:
1. Jan Schuur and Johann Gasteiger. Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a 3D Structure Representation // Anal. Chem. 1997, 69 (13), 2398–2405.
2. Johann Gasteiger, Jens Sadowski, Jan Schuur, Paul Selzer, Larissa Steinhauer, and Valentin Steinhauer. Chemical Information in 3D Space // J. Chem. Inf. Comput. Sci., 1996, 36 (5), pp 1030–1037.
3. Roberto Todeschini, Marina Lasagni, Emilio Marengo. New molecular descriptors for 2D and 3D structures. Theory // J.Chemom. 1994, 8 (4), 263-273.
4. Todeschini, R., Gramatica, P., Marengo, E. & Provenzani, R. Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polyaromatic hydrocarbons // Chemom.Intell.Lab.Syst. 1995, 27, 221-229.
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http://dx.doi.org/10.1016/0169-7439(95)80026-6
5. Todeschini, R., Bettiol, C., Giurin, G., Gramatica, P., Miana, P. & Argese, E. Modeling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity blosensors of chlorophenols // Chemosphere 1996, 33, 71-79.
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http://dx.doi.org/10.1016/0045-6535(96)00153-1
6. R. Todeschini, M. Vighi, R. Provenzani, A. Finizio, P. Gramatica. Modeling and prediction by using whim descriptors in QSAR studies: toxicity of heterogeneous chemicals on Daphnia magna // Chemosphere 1996, 32, 1527-1545.
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http://dx.doi.org/10.1016/0045-6535(96)00060-4
Спасибо!!
