Informatics, chemical

In fact, Chemoinformatics is a generic term that encompasses the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. Related terms of chemoinformatics are cheminformatics, chemi-informatics, chemometrics, computational chemistry, chemical informatics, and chemical information management/science. 

Other structure-encoding schemas are developed by software vendors and academia such as Daylight Smiles, CambridgeSoft ChemDraw Exchange (CDX), and Chemical Markup Language (CML), and they all have advantages and disadvantages. The MDL CT File Format is the only one that is supported by almost all chemical informatics software vendors. 

Chemical registration is a task that all pharmaceutical and chemical companies have to fulfill in their chemical informatics systems. A robust chemical registration system makes sure that the intellectual properties a research organization produces are preserved and can later be queried and retrieved along with other data. 

A Chemical Informatics Domain Analysis Object Model... 

A domain object model is a model that describes key domain concepts and their relationships. Many of these concepts come from tangible objects in the real world of the problem domain. In the chemical informatics space, these are the objects that chemists are dealing with on a daily basis, such as compounds, structures, notebooks, and libraries. The domain analysis model being presented here focuses on those objects that are involved in the compound registration process. 

A CHEMICAL INFORMATICS DOMAIN ANALYSIS OBJECT MODEL... 

Some systems support various structure formats and need to convert the structures from one format to another from time to time. Although this may not be required by a registration system, it could be very useful in other types of chemical information systems such as molecular modeling. The good news is that some tools from the major chemical informatics software vendors can do the conversions. In this situation, commercial solutions make sense because you do not want to reinvent the wheel. 

Hann, M. M., Leach, A. R., and Harper, G. (2001). Molecular complexity and its impact on the probability of finding leads for drug discovery. Journal of Chemical Informatics and Computational Science 41, 856-864. 

Lewell, X. Q., Judd, D. B., Watson, S. P., and Hann, M. M. (1998). RECAP - retrosynthetic combinatorial analysis procedure a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. Journal of Chemical Informatics and Computer Science 38, 511-522. 

Multidimensional Database. A relational database in which multiple general types of data are stored, indexed, and cross-referenced, for use by several different groups. In chemistry, an example would be a database containing reactions, 2D structures, perhaps generic structures or libraries, and 3D models. Such a database would be used by synthetic, chemical informatic, and molecular modeling scientists. A data warehouse is often a multidimensional database, whereas a data mart is usually single-dimensional. 

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