Organic compounds computer representation

Yan, a. and Gasteigee, J. Prediction of aqueous solubility of organic compounds based on a 3D stmcture representation. /. Chem. Inf. Comput. 

Yan A, Gasteiger J, Krug M, Anzali S. Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods. J Comput Aided Mol Des 2004 18 75-87. 

Examples of some of the oldest analytical databases are given in Table 7.1. At present, databases that comprise several spectromet-ric methods, such as SDBS (Spectral database for organic compounds, AIST), exist and in SciFinder (CAS), several databases are combined to reveal more than 42 mUhon of spectra. Apart from representation of the analytical measurements in the computer, the coding of chemical structures is an important aspect of constructing analytical databases. 

The projected, numerical factual database BEILSTEIN-ONLINE represents a natural extension of the Beilstein Handbook of Organic Chemistry which has been published for more than 100 years in more than 300 volumes. The Handbook together with the structure file cards of the literature period 1960-1980 (E-V Period) contain factual and structural information on more than 4 million compounds. The computer representation of organic chemical structures therefore constitutes the centre part of the database design. The chemical structure is described in a post-topological format. Not only constitutional information is included but also a complete stereochemical representation. Bond orders are replaced by electronic information. This allows a much more global and unique representation of tautomers. This paper gives an overview not only of the data structure of chemical compounds but also of its associated physical numerical data and keywords. 

An integrated, modular system for molecular visualization and computation of organic, inorganic, peptide, and polymeric compounds. Stick, ball-and-stick, and space-filling representations. 386 and 486 PCs and Apple Macintosh II. 

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