TSAR

TSAR automates analysis workflows for Thermal Shift Analysis (TSA) data, facilitating the identification of protein-ligand interactions through processing, analysis, and visualization of thermal shift data from raw input through multiple trial analysis.

Key Features:

• Workflow automation: Provides front-to-end workflow from raw data to multiple trial analysis for TSA datasets.
• Data processing and analysis: Processes and analyzes TSA data through command-line functionality for handling large and challenging datasets.
• Visualization: Returns publication-ready graphics with diverse visualization options for small-to-large libraries and multidimensional analysis.
• Multiple workflows: Incorporates multiple workflows that facilitate TSA analyses including calculation of change in 50% melting temperature (ΔTm).

Scientific Applications:

• Protein-ligand interaction screening: Identifies endogenous molecules and compounds that interact with target proteins in vitro, as demonstrated with HIV-1 capsid protein (CA) hexamers (CA HEX).
• Chemical library screening: Enables rapid analysis of TSA data from multiple chemical libraries including vitamins and organic acidic metabolites.
• Hit validation: Facilitates identification of biologically relevant hits for subsequent validation through complementary biophysical and functional assays such as biolayer interferometry, antiviral activity assays against pseudotyped HIV-1, and endogenous reverse transcriptase assays.

Methodology:

TSA data processing, analysis, and visualization workflows implemented in R.