Reactions Databases Proprietary

This use of a ChemBase reaction database containing proprietary hydrogenation information is a good example of how a ChemBase reaction database can replace a traditional file card system. The ChemBase database is more easily accessed and can be duplicated for other users. 

Most in-house systems permit links to other database management software, in particular to relational database systems such as ORACLE, in order to integrate large amounts of textual or numeric data that already exist there with reaction databases. As many of the reaction retrieval systems mentioned here are able to import and export files in MolFile or RxnFile formats (originally proprietary file formats of MDL, later published), or in the SMD format, even exchange of reaction databases between different retrieval systems is often possible. ... 

Among the synthesis-oriented tasks the most frequent is to get references with experimental procedures for a given reaction from public or proprietary databases. The next most frequent task is to find a potential synthetic sequence based on similar syntheses that were successfully done. 

The first version is used for input of reference reactions from publications and for the proprietary database of syntheses. Later versions will beable to create queries for reaction and synthesis searches (Figure 2). 

Mapping of the atoms in the reactants and products is a prerequisite for precise reaction searching via substructures (see Section 1) and is done by means of proprietary algorithms during reaction registration in the database, based on the automatic recognition of the MCS (maximum common substructure) to superimpose the reactant and product and to determine atoms/bonds common to both (MCS, the reaction invariant ) and thereby also the atoms/bonds unique to one reaction partner, the reaction centers. Reaction centers. 

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