Combinatorial fragment space

Searching Combinatorial Fragment Spaces with Feature Trees I 99... 

Generation of large collections of compound libraries by systematic combination of smaller building blocks. Large virtual combinatorial libraries are often created in the form of fragment spaces. 

BICLAIM, the chemical space of synthesizable combinatorial libraries described in Section 13.2.6, comprises about 10 virtual molecules. The enormous number of compounds precludes time consuming, systematic searches and reduces the repertoire of computational techniqnes to those tools that are explicitly optimized to handle combinatorial libraries. Complete enumeration of the entire compound set is impossible due to the time needed to perform complete enumeration and due to the storage size of the enumerated chemical space. However, even if the storage problem could be solved, there are no tools to perform a search in such a huge compound space within a satisfying time frame. Therefore, applicable tools are typically optimized to work within nn-ennmerated fragment spaces. 

LoFT [38] Design of combinatorial libraries using fragment spaces... 

The current chemical space is occupied by compounds isolated from nature, synthesised by conventional solution phase synthesis, solid phase combinatorial synthesis and by smaller fragment based libraries. These libraries vary significantly both in their size and complexity. The comparison of diversity of these libraries and their impact as drug leads is reviewed in this chapter. 

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