High-throughput screening (HTS) is an experimental technique that enables the rapid testing of thousands to millions of compounds for biological activity against a specific target or cellular phenotype. Using automated robotics, sensitive detection methods, and data analysis pipelines, HTS is a foundational approach for identifying initial “hits” in drug discovery.
Importance in Computational Drug Discovery:
- Generates large datasets for training and validating computational models, including machine learning and QSAR.
- Provides initial hit compounds for further optimization through virtual screening and structure-based design.
- Enables integration with cheminformatics tools for hit triaging, clustering, and SAR analysis.
- Facilitates the identification of off-target effects and polypharmacology profiles through broad panel screens.
- Drives the development of predictive models for compound activity, toxicity, and ADMET properties.
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