Reagent Selector: using Synthon Analysis to visualize reagent properties and assist in combinatorial library design

Area of Science:

• Medicinal Chemistry
• Computational Chemistry
• Drug Discovery

Background:

• Combinatorial chemistry enables the rapid synthesis of large compound libraries.
• Efficient reagent selection is crucial for constructing diverse and relevant chemical libraries.
• Existing methods for reagent selection may lack comprehensive physicochemical property analysis.

Purpose of the Study:

• To introduce Reagent Selector, an intranet tool for selecting reagents for combinatorial library construction.
• To enable the conversion of selected reagents into synthons with visualized chemical properties.
• To facilitate the procurement of reagents based on selected synthons for library synthesis.

Main Methods:

• Users select reagent groups and refine queries based on physicochemical properties.
• Selected reagents are converted into synthons (R-groups) for library incorporation.
• The Synthon Analysis interface graphically displays synthon properties relative to scaffold attachment.

Main Results:

• Reagent Selector provides a refined list of potential reagents.
• Synthon Analysis offers visualization of chemical property spaces.
• The tool supports the generation of reagent lists for targeted libraries, such as for G-protein coupled receptors.

Conclusions:

• Reagent Selector streamlines the reagent selection process for combinatorial library synthesis.
• The tool enhances the understanding of synthon properties through graphical visualization.
• This approach aids in the efficient design and procurement of reagents for drug discovery efforts.