Chemical structure management

Microcomputer-Based Software for Chemical Structure Management A Comparison... 

Meyer, D.E. Microcomputer-Based Software for Chemical Structure Management A Comparison . In Graphics for Chemical Structures Integration with Text and Data , Warr, W.A. Ed. ACS Symposium Series 341 American Chemical Society Washington, 1987 pp. 29-36. 

In the arena of chemical structure management, MDL (then in Hayward, California) was dominant. This company, which was founded in 1978 by Prof. Todd Wipke and others, marketed a program called MACCS for management of databases of compounds synthesized at or acquired by pharmaceutical companies. The software stored chemical structures (in two-dimensional representation) and allowed substructure searching and later similarity searching. 

Foremost we hope - and believe - that chemoinformatics will become of increasing importance in the teaching of chemistry. The instruments and methods that are used in chemistry will continue to swamp us with data and we have to manage these data to increase our chemical knowledge. We have to understand more deeply, and exploit, the results of our experiments. Concomitantly, demands on the properties of the compounds that are produced by the chemical and pharmaceutical industries will continue to rise. We will need materials that are better we need them to be more selective, have fewer undesirable properties, able to be broken down easily in the environment without producing toxic by-products, and so on. This asks for more insight into the relationships between chemical structures and their properties. Furthermore, we have to plan and perform fewer and more efficient experiments. 

Chemoinformatics (or cheminformatics) deals with the storage, retrieval, and analysis of chemical and biological data. Specifically, it involves the development and application of software systems for the management of combinatorial chemical projects, rational design of chemical libraries, and analysis of the obtained chemical and biological data. The major research topics of chemoinformatics involve QSAR and diversity analysis. The researchers should address several important issues. First, chemical structures should be characterized by calculable molecular descriptors that provide quantitative representation of chemical structures. Second, special measures should be developed on the basis of these descriptors in order to quantify structural similarities between pairs of molecules. Finally, adequate computational methods should be established for the efficient sampling of the huge combinatorial structural space of chemical libraries. 

Santos V, Morao A, Pacheco Ml, Cirfaco L, Lopes A (2008) Electrochemical degradation of azo dyes on BDD effect of chemical structure and operating conditions on the combustion efficiency. J Environ Eng Manage 18(3) 193-204... 

Our solution to this problem was the development of an interactive computer system that can be used by all professionals in the company to locate and manipulate chemical information. This system is called MAECIS, an acronymn for Management and Analysis Executive for Chemical Information and Structures. As the name implies, MAECIS is both a chemical information storage system and a chemical structure analysis system. 

MAECIS contains five major sections that are integrated into a single system. At its center is a database management system that handles the storage and updating of data and chemical structures. Associated with this section is an information retrieval section that allows one to search the database for specific information composed of any combination of data and/or substructures. Once information is retrieved, it can be displayed on a computer terminal or sent to a printer for hardcopy output using the display section of MAECIS which includes the ability to display chemical structures in various formats. The final two sections of MAECIS allow for the manipulation of chemical structures and the calculation of various molecular properties that are related to chemical structures. 

In modern chemical technology we often have to deal with complicated mixtures. In these cases the application of chemical analytical methods is not sufficient to obtain the necessary information for satisfactory scientific research, process development and process management. Reliable chemical methods for a detailed analysis of complicated mixtures are not available. Therefore their chemical structure will remain unknown if we restrict ourselves to the application of chemical methods only. 

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