Combinatorial chemistry chemical information systems

Chemical Attracts Service Information System Combinatorial Chemistry Factual Information Databases Grtqth Theory in Chemistry Inorganic Compound Representation Reaction Databases Ring Perception Stereochemistry Representation and Manipulation Structural Similarity Measures for Database Searching Structure Databases Structure Representation Three-dimensional Structure Searching. 

Most commonly, a commercial library, containing a subset of compounds that matches a desired set of properties (if known), is screened in an initial study. Once hits are obtained and verified, a small library of compounds is synthesized to produce a set of compounds in the same chemical-stmctural space as the original hit stmcture. This process allows for hits with higher potency and elucidates information of the structure-activity relationship within the system of interest. Such synthetic libraries of chemically diverse compounds have been made possible through combinatorial chemistry (52-56) and diversity-oriented synthesis (52). 

Microfluidic systems for combinatorial chemistry are used to discover and optimise the chemical reactions used to produce novel materials, in particular catalysts and drugs. They may also be used to optimise the reaction conditions. The systems are designed to perform a large number of reactions in parallel, each differing - usually only a little - in some variable (or variables), like presence of reagents, their mixing ratio, composition of catalysts, etc., while other variables are kept invariant. The test results, such as properties of the reaction products, are evaluated and stored in the form of combinatorial libraries. Information extracted from the libraries is used to identify optimum reaction conditions. 

Cambridge Structural Database Chemical Abstracts Service Information System Chemical Engineering Databases Chemical Safety Information Databases Combinatorial Chemistry Electronic Publishing of Scientific Manuscripts ... 

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