Automated structure generation

Methodologies for automated structure generation, pharmacophore mapping, and quantitative activity prediction are in the early stages of development. As more researchers report on the use of this technology, the utility and scope of the different approaches to these problems will become more evident. 

C. Meinert, E. Schymanski, E. Kiister, R. Kiihne, G. Schiiiirmann, and W. Brack. Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater. Environ. Sci. Pollut. Res., 17(4) 885-897, 2010. 

A R, D P Dolata and K Prout 1990. Automated Conformational Analysis and Structure Generation Algorithms for Molecular Perception. Journal of Chemical Information and Computer Science 30 316-324. 

While other programs require modification of the actual code in changing the polymer, spectra, or model, only changes in the user database is required here. Changes in the program since a brief report (22) in 1985 include improvement of the menu structure, added utilities for spectral manipulations, institution of demo spectra and database. Inclusion of Markov statistics, and automation for generation of the coefficients in Equation 1. Current limitations are that only three models (Bernoul llan, and first- and second-order Markov) can be applied, and manual input Is required for the N. A. S. L.. 

Green DVS. Automated three-dimensional structure generation. In Martin YC and Willett P, editors, Designing bioactive molecules. Three-dimensional techniques and applications. Washington DC, American Chemical Society, 1998 47-71. 

Eunatsu, K., Miyabayaski, N., and Sasaki, S., Eurther Development of Structure Generation in Automated Structure Elucidation System CHEMICS, J. Chem. Inf. Comp. Sci., 28, 18, 1988. 

As discussed above, the wide applicability and predictive nature of CC methods have established a plateau in the field and led to automated program generation for the standard sequence of approximations of CC and EOM-CC methods. This alleviates any need for further development of the basic CC functional structure, at least for molecules treated in a conventional way. However, one profitable route for further development is to focus on... 

Futher Developments of Structure Generation in the Automated Structure Elucidation System Chernies. 

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