THERESA is a new web-based, easy-to-use program system that supports chemists in planning their organic synthesis strategy by providing a novel method to search in reaction databases.

THERESA accepts the exact user-defined target compound as input for a stepwise and interactive retro-synthetic analysis and enables the chemist to develop entirely new synthesis routes even if the target is not present in the reaction database.

THERESA uses a knowledge base of reaction types that are automatically derived from reaction databases and suggests synthesis routes by applying appropriate reaction types to the target compound. The propoposed synthesis precursors are checked for their commercial availability using integrated catalogs of starting materials.

• Handles a broad and diverse chemistry, e.g., formation of heterocycles, pericyclic reactions, rearrangements and metathesis reactions
• Uses commercial or in-house reaction databases (> 1 million reactions)
• Displays corresponding known reactions of the original reaction database and provides literature data and experimental conditions to verify synthesis steps
• Automatically specifies reaction sites and generates reaction substructure queries
• Automatically generates printable synthesis trees and editable reports (RTF)

Molecular Networks GmbH Computerchemie - Erlangen - Germany
www.molecular-networks.com - info|at|molecular-networks.com

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