Interactions CHIRBASE

The need for an overall and combined chemical structure and data search system became clear to us some time ago, and resulted in the decision to build CHIRBASE, a molecular-oriented factual database. The concept utilized in this database approach is related to the importance of molecular interactions in chiral recognition mechanisms. Solely a chemical information system permits the recognition of the molecular key fingerprints given by the new compound among thousands of fingerprints of known compounds available in a database. 

In this chapter, we will discuss the present status of CHIRBASE and describe the various ways in which two (2D) or three-dimensional (3D) chemical structure queries can be built and submitted to the searching system. In particular, the ability of this information system to locate and display neighboring compounds in which specified molecular fragments or partial structures are attached is one of the most important features because this is precisely the type of query that chemists are inclined to express and interpret the answers. Another aspect of the project has been concerned with the interdisciplinary use of CHIRBASE. We have attempted to produce a series of interactive tools that are designed to help the specialists or novices from different fields who have no particular expertise in chiral chromatography or in searching a chemical database. 

CHIRBASE provides integrated responses from single questions, as well as from combinatorial questions constructed on the basis of any specific query corresponding to one or several field(s) occurring in the database. With the molecular structure of a sample in hand, the search can be conducted interactively from the query menu form. 

From these preliminary results, we can assume that such enantiophore queries could be used to search in a database of compounds with unknown enantioselectiv-ities. With respect to the percentage of resolved samples that are retrieved in CHIRBASE, the resulting list should contain a similar yield of compounds providing favorable specific interactions with the CSP receptor binding sites. 

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