COMDECOM: predicting the lifetime of screening compounds in DMSO solution.

Area of Science:

• Drug discovery and development
• Chemical stability and degradation
• Computational chemistry and cheminformatics

Background:

• The rise of combinatorial chemistry and high-throughput screening in the 1990s necessitated rapid access to large compound libraries.
• Pharmaceutical companies commonly store screening compounds in DMSO solutions, a practice susceptible to compound degradation.
• Existing studies indicate that a notable percentage of compounds stored in DMSO can decompose over time, impacting library integrity.

Purpose of the Study:

• To address the challenge of compound decomposition in DMSO solutions during pharmaceutical screening.
• To develop a predictive model for identifying screening compounds prone to decomposition.
• To provide crucial information for compound acquisition, screening data evaluation, and optimal storage condition determination.

Main Methods:

• Implementation of the COMDECOM (COMpound DECOMposition) project.
• Monitoring compound stability through accelerated thermal, hydrolytic, and oxidative decomposition programs.
• Collection of a comprehensive database of compound stability data in DMSO solution.

Main Results:

• A substantial database of compound stability data has been compiled.
• Development of a predictive model is underway, utilizing the collected stability data.
• The model aims to identify compounds likely to decompose, offering valuable insights into library management.

Conclusions:

• Understanding and predicting compound decomposition in DMSO is critical for reliable screening results.
• The COMDECOM project's predictive model will enhance compound acquisition and data interpretation processes.
• This research will aid in establishing optimal storage conditions for screening libraries, minimizing compound loss and ensuring data integrity.