Integrating chemical structures relational database system

FIagadone, T.R. and Lajiness, M.S. Integrating chemical structures into an extended relational database system. In Proceedings of the Second International Chemical Structures in Chemistry Conference, Warr, W.A. (Ed.). Springer-Verlag, Berlin, Germany,... 

Fonnalization of the integration of the chemical structure data type into the relational database system as a data type on par with the built-in types [5]. This approach is a standard practice today and an active area of development in the open source community but was novel at the time. 

INTEGRATING CHEMICAL STRUCTURES INTO AN EXTENDED RELATIONAL DATABASE 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. 

The private toxicity databases offer more accurate toxicity data and the extended chemical space of representative structures in comparison with pubhc databases. Despite expansion of the chemical space and various numbers of proposed descriptors, the private databases have limitations related to the models selection, types of algorithms and the content of data, which is probably a part of confidential business information, such as a proprietary structure of pharmaceutical molecules. The private toxicity databases may also provide internal systems created by industry or government agencies [21]. These databases may not be suitable for a commercial usage, but are useful for the internal analysis. Therefore, pubhcation of the scientific research based on these data is often difficult to evaluate independently. The most known commercial databases associated with toxicity are Acceliys Toxicity Database (contains information about the structure and different types of toxicity for more than 150,000 compoimds from RTECS and other sources) and Leadscope Toxicity Database. Standardization of toxicity databases is designed to facilitate integration between different sources and to provide their quality. Since databases are often not compatible with each other, standardization initiatives (e g., controlled vocabularies) can help to combine their data [22]. 

---