Compound library management

Chan, J.A. and Hueso-Rodriguez, J.A. 2002. Compound library management. Meth. Mol. Biol. 190, 117-127. 

Gosnell, PA. et al. 1997. Compound library management in high-throughput screening. J. Biomol. Screen. 2, 99-102. 

The essential components of the integrated HTS process, such as screening automation, compound library management, the screening of natural products from botanical sources, and screening informatics... 

Subsequent chapters in this book describe further methods for measuring hbrary diversity, the design of focused libraries, and compound library management and screening. 

Most corporate databases of chemical compounds (libraries) are of the 2D type. The databases are managed using software that allows fast registration of new structures, fast retrieval of previously stored compounds, and fast substructure searching. (For more information about chemical database management software, see www.mdl.com or www.daylight.com.)... 

Finally, for routine applications, our software provides a database management system called BASIS for storage and manipulation of chemical information. BASIS can access generally available spectral libraries from three different spectroscopic techniques (MS, H-NMR and F13C-NMR, IR), and permits the creation of new libraries. For structure elucidation and substructure search of unknown compounds, library search algorithms allow the retrieval of identical and structurally similar spectra. 

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 Table 5, below, shows the results of their analysis, which, although now out of date, illustrates how millions of compounds can be condensed to a more manageable number of molecules more likely to be useful as leads.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. 

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

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. 

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