Customer Benefits

  • Suggests innovative new core structures.
  • Gives a complete historical overview of the structural lead evolution for the most important pharmacon groups and activity fields by easy-to-overview tree structures.
  • Provides a powerful search capability on the structural lead evolution pathways.
  • Generates candidate structures with enhanced characteristics from your inhouse lead structure.


Brief Description


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.

  • Example-Mediated Innovation for Lead-Evolution

  • A knowledge management system for triggering serendipity in drug discovery

  • Helps to find novel ideas for drug candidates by applying a knowledge management/expert system engine to a large collection of successful chemical modifications on pharmacons.


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


Main Features:

  • Identification of bioisosteric/bioanalogous structures from your in-house library which can give improved results with your target
  • Suggestion for novel chemistries which can enhance the characteristics of libraries synthesized in-house, using cited modification pathways
  • Indication of empirical information of the modification, such as change in physicochemical, in vitro and in vivo effects
  • Medicinally informed suggestions for each modification, to account for each change in effect
  • Library building tools based on generation of new candidate structures using the substructural modification patterns as rules.
  • Expanded knowledge base - 6,767 datasheets


Specific Features:

  • Datasheet format collects all relevant information in one area
  • Powerful search tools give alternative methods to explore, query and combine data
  • Easy-to-use chemical editor for entering and visualizing structures
  • Intuitive tools for editing and creating new datasheets
  • Tree representation of generated libraries
  • Enhanced export possibilities of generated structures


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 abc@compudrug.com