Exploring and mapping chemical space with molecular assembly trees

Area of Science:

• Chemistry
• Computational Chemistry
• Drug Discovery

Background:

• Rule-based chemical space searches yield infinite molecules, necessitating focused exploration.
• Assembly theory offers a method to assess molecular complexity based on construction steps.

Purpose of the Study:

• To apply assembly theory to diverse molecular systems, including prebiotic chemistry, gene sequences, plasticizers, and opiates.
• To explore molecules within an assembly tree framework rather than the entire chemical space.
• To develop a reassembly method for generating novel molecular candidates.

Main Methods:

• Utilizing assembly theory to analyze molecular structures based on the minimum steps required for their synthesis.
• Applying the assembly tree concept to map relationships between molecules.
• Developing a reassembly technique grounded in assembly trees.

Main Results:

• The assembly theory approach successfully analyzed molecules across various domains.
• Exploration was focused on molecules within defined assembly trees.
• A novel reassembly method generated previously inaccessible opiate drug candidates.

Conclusions:

• Assembly theory provides a valuable framework for understanding molecular complexity and relationships.
• The reassembly method based on assembly trees can uncover novel drug candidates beyond conventional approaches.
• This methodology demonstrates significant potential for applications in drug discovery and molecular design.