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Related Experiment Video

Updated: Sep 15, 2025

Hierarchical and Programmable One-Pot Oligosaccharide Synthesis

Hierarchical and Programmable One-Pot Oligosaccharide Synthesis

Published on: September 6, 2019

Human-guided synthesis planning via prompting.

Annie M Westerlund¹, Lakshidaa Saigiridharan¹, Samuel Genheden¹

¹Molecular AI, Discovery Sciences, R&D, AstraZeneca 43183 Gothenburg Sweden.

Chemical Science

|July 16, 2025

Summary

This summary is machine-generated.

Chemists can now guide AI-driven retrosynthesis planning. New methods in AiZynthFinder incorporate expert knowledge, improving the success rate of finding viable synthetic routes for complex molecules.

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Area of Science:

Computational chemistry
Organic synthesis planning
Artificial intelligence in chemistry

Background:

Current AI tools like AiZynthFinder excel at retrosynthesis but lack human expert knowledge integration.
Incorporating chemist's insights on bond disconnections is crucial for planning efficient, joint synthesis routes for molecule sets.

Purpose of the Study:

To develop a novel human-guided multistep retrosynthesis strategy within AiZynthFinder.
To enable chemists to input prior knowledge, such as specific bond constraints, into the AI planning process.

Main Methods:

Implemented a prompting strategy for human guidance in AiZynthFinder.
Developed a filter to discard reactions violating user-defined bond constraints.
Benchmarked disconnection strategies, combining a disconnection-aware transformer with multi-objective search.

Main Results:

The novel approach significantly improved the success rate of generating routes satisfying bond constraints (75.57% vs. 54.80% on the PaRoutes dataset).
Successfully applied the strategy to a set of drug molecules, generating a joint synthesis route for eight out of ten targets.

Conclusions:

Human-guided retrosynthesis via prompting enhances AI planning capabilities.
The developed strategy effectively incorporates expert chemical knowledge, leading to more successful and constrained synthetic route generation.