SARANEA: a freely available program to mine structure-activity and structure-selectivity relationship information in...

Area of Science:

• Computational chemistry
• Cheminformatics
• Drug discovery

Background:

• Understanding structure-activity relationships (SAR) and structure-selectivity relationships (SSR) is crucial for drug discovery.
• Existing tools may lack comprehensive features for interactive exploration of SAR/SSR data.
• Systematic identification of activity cliffs and key compounds remains a challenge.

Purpose of the Study:

• To introduce SARANEA, an open-source Java application for interactive SAR and SSR exploration.
• To enable systematic detection of activity and selectivity cliffs and key compounds.
• To facilitate the analysis of SAR/SSR determinants in compound sets.

Main Methods:

• Development of an open-source Java application named SARANEA.
• Integration of various SAR and SSR analysis functions.
• Utilization of a network-like similarity graph for data visualization.
• Implementation of advanced functions: layered chemical neighborhood graphs, cliff indices, selectivity trees, and editing tools.

Main Results:

• SARANEA enables interactive exploration of SAR and SSR information from diverse compound sets.
• The application successfully identified activity and selectivity cliffs and key compounds.
• Demonstrated application in analyzing SAR/SSR determinants for serine protease inhibitors.
• Highlighted that key compounds can influence SARs and SSRs in distinct ways.

Conclusions:

• SARANEA provides a powerful platform for systematic identification and exploration of SAR/SSR determinants.
• The tool aids in understanding the influence of key compounds on activity and selectivity.
• SARANEA is freely available, promoting broader use in chemical and biological research.