THERESA - Synthesis Design Driven by Reaction Databases

Overview [hide]

Features & Functionality
User Interface
Screenshot
System Requirements
Additional Info
Evaluation Version
Please Note

THERESA is a new software system to assist chemists in finding synthesis routes for a target compound based on retrosynthetic analysis and reaction databases.

THERESA is a web-based, easy-to-use tool for the stepwise retrosynthetic analysis of a given target compound. THERESA scans reaction databases to suggest new synthetic routes and simultaneously searches in catalogs of available starting materials for the proposed precursors. Furthermore, THERESA provides the corresponding published reaction data for each suggested synthetic step.

Due to the rather general definition of reactivity, THERESA is able to provide the chemist with new ideas for organic synthesis as it deals with a broad range and diverse chemistry, including, e.g., formation of heterocycles, pericyclic reactions, rearrangements and metathesis.

Features & Functionality

Generates multi-step synthesis plans for organic target compounds
Suggests retrosynthetic steps that might be completely novel
Supports the suggested retrosynthetic steps by presenting similar reactions from a reaction database
Indicates which synthesis precursors will be commercially available
Allows the usage and interpretation of proprietary reaction databases and collections of available chemicals
Handles a broad and diverse chemistry, e.g. formation of heterocycles, pericyclic reactions, rearrangements and metathesis
Generates printable and editable synthesis trees and reports

User Interface

Web-based, interactive user interface for an easy control of the synthesis design process
Printable and editable (RTF) synthesis trees and reports of entire synthesis studies