Design and Production of Chemical Diversity

The initial design phase for combinatorial compound collections focuses on computer-generation of a virtual library and selecting a subset of compounds for chemical synthesis on the basis of specific characteristics, such as maximum diversity, desired lipophilicity, and lack of toxic and reactive functionality [13]. When combinatorial compounds are used for lead optimization, collections can be designed on the basis of a reference structure with the collection chosen to represent the desired degree of diversity. Software for the design of such combinatorial reactions is commercially available. An alternative ap- 

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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