CompRet

CompRet enumerates exhaustive synthetic routes within a chemical reaction network to support computer-assisted synthesis planning (CASP) by providing comprehensive candidate pathways for target molecules.

Key Features:

• Algorithmic Enumeration: CompRet employs an exact, mathematically guaranteed enumeration algorithm to list all possible synthetic routes within a specified chemical reaction network.
• Criteria-Based Recommendations: CompRet generates recommendations of synthetic routes tailored to chemist-specified criteria such as yield optimization, cost-effectiveness, and environmental considerations.
• Chemical-Reaction-Network Integration: CompRet leverages the structure of chemical reaction networks to systematically explore and identify all feasible pathways between starting materials and targets.

Scientific Applications:

• Route exploration and optimization: CompRet provides comprehensive alternative synthetic strategies for target compounds to aid selection and optimization in CASP workflows.
• Case study — cetirizine: CompRet was demonstrated on cetirizine to produce alternative synthesis routes for a known antihistaminic drug.
• Research and discovery: CompRet enables identification of novel synthetic pathways and supports discovery and development efforts in chemistry and pharmaceutical research.

Methodology:

CompRet uses an exact, mathematically guaranteed enumeration algorithm that systematically traverses the chemical reaction network to identify and enumerate all possible synthetic routes; route recommendations are produced according to specified criteria.