KnowledgeBase

The high quality numerical data on physical and chemical properties of atoms, molecules, and compounds present a good starting point for the development of a knowledgebase. The task is to condense the information contained in a series of individual data into a quantitative parametric model which will reproduce the primary data with a certain accuracy. If this is successful it can be used to predict new, as yet unknown data for which the same kind of accuracy can be expected. Furthermore, the parameters could also be of use in other models which in turn give new types of data. 

Swiss-Prot Protein knowledgebase database, http //kr.expasy.org/sprot/. 

Consider a molecular structure, which is the most important unifying information model in chemistry. Molecular structures appear in knowledgebases that represent catalogs of commercially available chemicals, pharmacology of named drugs, natural sources of bioactive molecules, protein-ligand interactions, measured molecular bioactivities, metabolic pathways, abstracted research literature, databases of synthetic reactions, and so on. 

AurSCOPE (Aureus) Collection of target-focused knowledgebases 500 K Selected medicinal chemistry journals Yes... 

Nitrilase and Nitrile Hydratase Knowledgebase Jubilant Biosys 165 http //www.jubilantbiosys.com/... 

Other very useful databases (mainly in terms of amino acid sequences in allergens) are the ones which characterize proteins (e.g., The UniProt Knowledgebase— http //expasy.org/sprot/. This database consists of... 

Boeckmann, B., Bairoch, A., Apweiler, R., Blatter, M.-C., Estreicher, A., et al., The SWISS-PROT protein knowledgebase and its supplement TrEMBL in 2003. Nucleic Acids Research 2003, 31. 

Cummins, D.J., Andrews, C.W., Bentley, J.A. and Cory, M. Molecular diversity in chemical databases comparison of medicinal chemistry knowledgebases and databases of commercially available compounds. J. Chem. Inf. Comput. Sci., 1996,36,750-763. 

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