MDL^® Afferent

In Afferent, a library is represented using the reaction or reactions performed to synthesize the library, and the sets of precursor compound structures used to form the library. A library in Afferent must be enumerated to generate specific products that can be entered into a database.

With the 3.0 release of the suite, MDL introduces Afferent TeamWorks 3.0, a chemical knowledge base that stores data in standard Oracle database formats. Afferent TeamWorks enhances the Afferent products with a client/server architecture using an Oracle data repository for effective, secure multi-user operation. The Afferent TeamWorks server (included with all TeamWorks installations) provides site-wide administration of users, groups, and options, along with server-based knowledge-base search capabilities.

With the release of version 3.0, the Afferent system has been expanded to a comprehensive knowledge management system for discovery chemists. Afferent 3.0 comprises a chemical knowledge base capable of representing complex information about not only what compounds have been prepared, but also the actual chemical procedures used; complex search functionality to render this information more useful; combinatorial and parallel chemistry experiment planning and structure enumeration, storage, and access; sample and workflow tracking; and analytical information management. A chemistry knowledge base is a new type of cheminformatics tool that stores all of an organization's critical chemistry know-how. It tracks many kinds of objects and data (not just molecules) and can answer complex queries about these objects and their relationships to one another.

A stand-alone version of Afferent TeamWorks, Afferent 3.0, is also available and stores data in Microsoft Access. The Afferent TeamWorks 3.0 and Afferent 3.0 product suites help chemists perform the varied tasks associated with modern chemical discovery.

The Afferent TeamWorks 3.0 and Afferent 3.0 product suites are single, integrated software systems combining three functional modules: Afferent Structure, Afferent Synthesis, and Afferent Analytical:

Afferent Structure

Afferent Structure, the core of the Afferent suite, enumerates combinatorial product structures using a reaction-based approach to library representation. The system tracks physical locations, ID numbers, and other pertinent product data. Afferent Structure is a chemistry knowledge management system.

• For parallel and combinatorial chemistry applications, Afferent Structure's workflow tools track whole libraries from synthesis through operations such as reformatting, "daughter plating," "cherry-picking," and compression. Afferent Structure enumerates library product structures using the Afferent reaction-based system.
• Synthetic methods - Afferent Structure 3.0 now includes extensive new features designed for synthetic chemists making individual compounds and using parallel techniques in the medicinal chemistry lab. Afferent's protocol representation allows you to describe the methods used to achieve a given chemical transformation just the same way you would in a JOC paper, using a simple iconic drag-and-drop interface. You can use the same representation to drive robots or to document manual synthetic methods, capturing the same information you would enter in a paper notebook.
• Search capabilities - Afferent Structure 3.0 can search the knowledge base for any desired information. Knowledge base search goes far beyond simple structure queries to integrate multiple types of information including synthetic and analytical data. It allows you to perform queries like, "Find all experimental procedures in the database that have been used in a library where every reaction gave better than 50% purity, proceed entirely below 50 ºC, do not require an argon atmosphere, and use a reagent containing copper."

Afferent Synthesis

Afferent Synthesis, an optional module, enables seamless transfer of reagent and workflow information between Afferent and leading automated systems.

• Afferent Synthesis for IRORI provides integrated library product tracking using the IRORI AccuTag system.
• Afferent Synthesis for Gilson 215 and Bohdan RAM are integrated modules that allow Afferent to control these liquid-handling robots to perform your parallel and combinatorial syntheses. Afferent Synthesis handles all of the minutiae of the robotic programming, requiring the chemist only to specify how the chemistry is to be done in a single vessel and where the needed reagents are to be found. All of the washing, looping constructs, volume computations for differing concentrations, and so on, are handled automatically by Afferent.

Afferent Analytical

Afferent Analytical, an optional module, integrates MS, LC/MS and numerical analytical data with chemical structures of desired products and possible by-products, synthetic methods, and sample tracking to provide improved interpretation of analytical data. Afferent Analytical handles data from the most popular instruments used for combinatorial analysis.

For more information go to the MDL homepage under Symyx® Afferent.

If you want to evaluate the program for 30 days, please send us an email with your address, and we will forward you a username and password. Click here to download the trial version for XP (14'247 KB).

Before you download please read the download instructions.