Chemical and biological data

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. 

An ELN may be viewed as an enterprise software application that enables scientists to record chemical and biological data and to search and share their work with their colleagues, who can be on the other side of the globe. This simplistic definition is not sufficient to portray what real-world ELN applications do and how they have improved the productivity of scientists, engineers, and innovators. Therefore, a historical overview is useful to help understand the broader usefulness of ELN applications. 

The development of a useful QSAR from physical, chemical and biological data requires that the data are assembled, examined, correlated and re-examined many times in an effort to find relating characteristics and express these in a correlation equation. A good correlation can lead directly to an explanation of biological activity changes in a series of molecules, expressed in physicochemical or structural terms. This is especially valuable if the receptor has not been characterized by direct methods. Steps in generating a QSAR might well be ... 

Hadfield, M.G. and Scheuer, D., Evidence for a soluble metamorphic inducer in Phestilla ecological, chemical and biological data, Bull. Mar. Sci., 37, 556, 1985. 

So far no invasion of the Filthy Landfill leachate has been noticed, based on the chemical and biological data. 

For both similarity-searching and privileged-structure strategies, it was correctly pointed out that intellectual property considerations can become a capital issue [8], This stresses again the above-mentioned need for scaffold hopping and bioisostere-identification methods and also the value of proprietary chemical and biological data [114-117]. 

Table I. Chemical and Biological Data for the 2,4,5-Trichlorophenyl O-Methyl Phosphoramidates (II)...

Schroeder R. A. and Rivera M. (1993) Physical, Chemical, and Biological Data for Detailed Study of Irrigation Drainage in the Salton Sea Area, California. US Geological Survey Open-file Report 93-83, Sacramento, CA. 

McFarland, J.W. and Gans, D.J. (1995). Multivariate Data Analysis of Chemical and Biological Data. Cluster Significance Analysis. In Chemometrics Methods in Molecular Design - Vol. 2 (van de Waterbeemd, H., ed.), VCH Publishers, New York (NY), pp. 295-308. 

It has not been possible to demonstrate unequivocally that acetylcholine assumes different conformations for interaction at nicotinic and muscarinic receptors and/or at the subpopulations of each major receptor subtype neither has this theory been disproved by the body of chemical and biological data. It must be concluded that the relationship of acetylcholine s molecular geometry to its physiological roles is still not understood. 

Check existing information about the site, including physical, chemical and biological data. 

Oxford Molecular Group Oxford, U.K. recently introduced DIVA (a visualization and analysis tool for chemical and biological data) at the 210th ACS national meeting in San Francisco. 

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