Compound library management chemical

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. 

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. 

Monge, A., Arrault, A., Marot, C., Morin-AUory, L. Managing, profiling and analyzing a library of 2.5 million compounds gathered from 32 chemical providers. Mol. Diversity 2006, 10, 389-403. 

Chemical Library Collections Stock Solutions, Powders, and Compound Management... 

Numerous reviews cover the selection, construction, and curation of chemical libraries, debates about their size and composition, operational costs, infrastructure, and best practices of compound management of stock solutions and dry powders [2, 3, 20]. For the purposes of implementation of automated robotic assays, the practical aspects are that the entire chemical library exists as working stocks (typically 2 mM in 100 % DMSO) of individual compounds stored in heat-sealed (see also Note 4), daughter barcoded microplates of well density format matching the final screening format (96-, 384-, or 1,536-well) in a plate material consistent w/chemical inertness (cycloelefin copolymer (COC) or polypropylene) or optimized for acoustic dispensing (Echo-certified COC or diamond plates). 

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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