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The Example Mediated Innovation for Lead evolution (EMIL) software takes your screening hit and suggests chemical modifications to turn it into a bona fide lead.
EMIL is a system that incorporates a database of structural "evolution" examples and an interactive search engine. The structural evolution examples - collected from literature - are represented by structural modification patterns. These patterns are displayed in a datasheet format, in which the key modified substructure is identified, the modification pattern characterized, and the biorelevant information from the original article(s) given. EMIL contains an interactive database search engine that allows the user to query all data fields, simultaneously. For (sub-) structural search purposes the system contains a chemical structure editor. In addition, EMIL can be used for library building purposes. From the structure in question, further candidate structures which have enhanced characteristics can be generated. This generation is made by an implemented engine that uses the substructural modification patterns as rules. The generated library can be represented in a tree format and/or exported to structure data file(s).
The software´s Knowledge Base has been expanded remarkably. The inserted collection of data includes the results of drug discovery research of the recent years, and provides large numbers of suggested structures for the lead optimization or lead evolution process. EMIL 2.6 allows you to extend your virtual libraries with the suggested structures.
Features at a Glance
EMIL is operating under the following computing platforms: Windows, Web application.
If you need more information about our product, please e-mail CompuDrug International at firstname.lastname@example.org