Compound library management analysis

SPECTROMETRY TO COMPOUND LIBRARY GENERATION, ANALYSIS, AND MANAGEMENT... 

As described above, Baurin et analysed the commercial databases provided by a number of compound library vendors. Table 5, below, shows the results of their analysis, which, although now out of date, illustrates how millions of compounds can be condensed to a more manageable number of molecules more likely to be useful as leads. Some explanation of the individual filters is given in the footnote to the table, and elaborated in the original publication. This table is not included as an endorsement for either the methods or the algorithms used in Baurin et al. s calculations we reproduce the data simply to illustrate the operations that can be applied to a master database in attempting to enhance the properties of a subset of compounds prior to the application of further selection criteria. 

Modules in software programs for diversity analysis are for example Selector (Tripos), Jarpat (Daylight Chemical Information Systems), C2-Diversity (Molecular Simulation), and Chem-X (Chemical Design). In the context of management of compound libraries software programs such as Project Library, Legion, or UNITY (all by Tripos) are available. 

The construction of a fully automated laboratory where all manual steps - from chemical synthesis to product characterization - are managed by robots is no longer a futuristic dream. Currently, about 20 companies are specialized in the design of chemistry robots of different sizes and levels of automation [15,16 Chapt. 19]. The robotized laboratory for chemical synthesis has to be connected with databases for building blocks, for reaction information, and for library information.The tools for data analysis should be accessible to the operator to design libraries and lead optimization in cooperation with specialists for screening, bioinformatics, database management, computational and medicinal chemistry, and for compound characterization. 

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