An informatic pipeline for managing high-throughput screening experiments and analyzing data from stereochemically...

Area of Science:

• Computational chemistry
• Cheminformatics
• Drug discovery

Background:

• High-throughput screening (HTS) requires robust data analysis tools for effective hit identification.
• Integrating cheminformatics with data analysis is crucial for validating screening hits.

Purpose of the Study:

• To design, develop, and implement a suite of cheminformatics tools to support HTS activities.
• To enhance the identification, validation, and prioritization of screening hits.

Main Methods:

• Development of a "hit-calling" tool with adjustable thresholds for hit identification.
• Implementation of a "cherry-picking" tool for optimized hit selection based on chemical properties and substructure.
• Creation of an "S/SAR viewer" for analyzing structure/activity and stereo-structure/activity relationships in diversity-oriented synthesis collections.

Main Results:

• The developed tools facilitate setting variable hit thresholds and reporting results to a database.
• The cherry-picking tool enables filtering by chemical properties, substructure, and similarity searches.
• The S/SAR viewer allows rapid analysis of structure-activity relationships, including stereoisomers, for specific compound collections.

Conclusions:

• The integrated cheminformatics tools enhance hit prioritization and analysis from diverse compound collections.
• Informed decisions for follow-up chemistry and biology efforts are enabled by these tools.
• The suite of tools supports efficient and effective drug discovery pipelines.