WEB-BASED RETRIEVAL AND ORDERING OF CHEMICAL COMPOUNDS
Matthias Pförtner; Molecular Networks GmbH, D-91052 Erlangen, Germany
In many chemical or pharmaceutical companies the in-house ordering process of chemical compounds shows large potential for improvements. What is needed is a system which is able to handle catalogs of hundreds of thousands of compounds from different sources in order to integrate them into one system enhanced by powerful retrieval techniques. Our solution for these requirements is called [email protected] (Compound Access & Retrieval On Line).
[email protected] is a web-based warehouse for chemical compounds providing two major applications.
- Chemical and pharmaceutical companies can merge the products offered by various suppliers into one system in order to simplify and speed up the retrieval and in-house order process of chemical compounds.
- Suppliers of chemical compounds can present their products on the internet with full retrieval capabilities in a web-based application.
[email protected] provides efficient search capabilities in its chemical databases. These search capabilities are far beyond the scope of common search methods offered by chemical suppliers. [email protected]’s search engine comprises structure, substructure, similarity, transformation, and even 3D pharmacophore searches. This allows one to tailor the hits to a given synthesis problem or to focus on a specific biological activity. [email protected] can also be used as integration platform for external services. Thus, 3D coordinates of chemical compounds can be calculated by the optional CORINA module. Conformational flexibility can be included by the optional ROSE program.
Additionally, [email protected] offers a combination of structure-based and feature-based search queries. The latter is useful to screen data sets for compounds with specific characteristics. This allows for instance the search for steroid derivatives which do not violate Lipinski’s rule of five. Hits of a [email protected] search can be displayed in several ways. For further processing they can be exported to the local hard disk in different standard file formats.
The [email protected] server is available for common UNIX platforms (Linux, Sun Solaris, SGI Irix, DECalpha) and also for Windows NT/2000. [email protected] client entirely runs in a Web-browser like Netscape Navigator or Internet Explorer providing Java support.