SynthLens: Visual Analytics for Facilitating Multi-Step Synthetic Route Design

Area of Science:

• Chemistry
• Computer Science
• Data Visualization

Background:

• Designing synthetic routes for novel molecules is crucial in medicine and chemistry.
• Researchers face challenges in selecting optimal reactions and considering their impact on the overall route.

Purpose of the Study:

• To introduce SynthLens, a visual analytics system designed to aid researchers in the iterative design of synthetic routes.
• To facilitate the exploration and evaluation of multiple synthetic reaction possibilities at each step.

Main Methods:

• Developed SynthLens, a visual analytics system incorporating a tree-form visualization.
• The system allows comparison and evaluation of synthetic routes based on multiple criteria (e.g., yield, duration, step count).

Main Results:

• SynthLens empowers researchers to comprehensively analyze their construction process.
• The system guides users toward promising exploration directions for completing synthetic routes.
• Usability and effectiveness were validated through quantitative evaluation and expert interviews.

Conclusions:

• SynthLens effectively facilitates the design process of synthetic routes.
• The system's insights can inspire visual analytics applications in other multi-criteria decision-making scenarios.