Novel Reagent Space: Identifying Unorderable but Readily Synthesizable Building Blocks.

Area of Science:

• Medicinal Chemistry
• Chemical Synthesis
• Drug Discovery

Background:

• Commercially available drug discovery building blocks represent a limited portion of the feasible chemical space.
• Existing tools primarily facilitate searching known reagents, neglecting the vast potential of unexplored chemical structures.

Purpose of the Study:

• To describe a novel procedure for assembling synthetically accessible, yet commercially unavailable, chemical structures.
• To expand the repertoire of reagents for medicinal chemistry exploration and hit generation.

Main Methods:

• Development of a procedure to design and assemble novel chemical structures from readily available building blocks.
• Utilizing a single, robust chemical transformation for synthesis.

Main Results:

• Demonstrated a method to access a significant virtual chemical space of potential drug discovery reagents.
• Nearly tripled the number of available reagents with 10 or fewer atoms in the curated collection.

Conclusions:

• The described procedure significantly enhances the curated collection of reagents for drug discovery.
• This approach unlocks access to a vast virtual chemical space, accelerating novel hit generation and medicinal chemistry exploration.