Empirical Explorations of SYNCHEM.

Area of Science:

• Artificial intelligence in chemistry
• Computer-aided organic synthesis
• Computational chemistry

Background:

• Extensive experience with SYNCHEM, a large-scale program for discovering organic synthesis routes, has been gathered.
• SYNCHEM operates without on-line chemist guidance for complex organic structures.

Purpose of the Study:

• To validate the approach of computer-directed organic synthesis route discovery.
• To identify insufficiencies in the original SYNCHEM program.
• To introduce improvements in a revised version, SYNCHEM2.

Main Methods:

• Utilizing the SYNCHEM program for large-scale organic synthesis route discovery.
• Analyzing experimental results to identify program limitations.
• Developing SYNCHEM2 with an improved synthesis search algorithm and stereochemistry consideration.

Main Results:

• The SYNCHEM approach to computer-directed synthesis route discovery is validated as reasonable and fruitful.
• Identified insufficiencies in the original SYNCHEM program.
• SYNCHEM2 incorporates a more developed search algorithm and routine stereochemistry consideration.

Conclusions:

• The computer-directed approach to organic synthesis is effective.
• SYNCHEM2 represents a significant improvement over the original program.
• SYNCHEM2 is expected to be valuable for users and artificial intelligence research.