FRAGMENTISE: A user-friendly, cross-platform tool to create and analyze comprehensive small-molecule fragment...

Area of Science:

• Medicinal Chemistry
• Computational Chemistry
• Drug Discovery

Background:

• The COVID-19 pandemic highlights the need for rapid identification of new drug candidates.
• Fragment-based drug design (FBDD) is a key strategy for lead discovery in pharmaceutical research.
• Effective fragment libraries are essential for successful FBDD campaigns, driving demand for novel generation methods.

Purpose of the Study:

• To introduce FRAGMENTISE, a novel software tool designed for fragment library generation and analysis.
• To provide a user-friendly, cross-platform solution for retrosynthetic small-molecule fragmentation.
• To support early-stage drug discovery programs by facilitating the creation of optimized fragment databases.

Main Methods:

• FRAGMENTISE employs user-tunable retrosynthetic analysis for small-molecule fragmentation.
• The tool offers visualization, similarity searching, and annotation capabilities for fragment databases.
• It provides in-depth analysis within a medicinal chemistry context.
• Available in graphical and command-line versions for Linux, Windows, and macOS.

Main Results:

• FRAGMENTISE enables efficient generation of fragment libraries tailored for drug discovery.
• The software facilitates comprehensive analysis and management of fragment data.
• It supports the development of smaller, smarter chemical building block libraries.

Conclusions:

• FRAGMENTISE is a valuable new resource for medicinal chemists and drug discovery programs.
• The tool addresses the need for advanced methods in fragment library generation.
• Its user-friendly interface and cross-platform availability enhance its utility in pharmaceutical research.