.png){kind=icon}
Return
Processing binding data using an open-source workflow
.png){kind=icon}
OA
AI
DOI：10.1186/s13321-021-00577-1.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
The thermal shift assay (TSA)-also known as differential scanning fluorimetry (DSF), thermofluor, and T-m shift-is one of the most popular biophysical screening techniques used in fragment-based ligand discovery (FBLD) to detect protein-ligand interactions. By comparing the thermal stability of a target protein in the presence and absence of a ligand, potential binders can be identified. The technique is easy to set up, has low protein consumption, and can be run on most real-time polymerase chain reaction (PCR) instruments. While data analysis is straightforward in principle, it becomes cumbersome and time-consuming when the screens involve multiple 96- or 384-well plates. There are several approaches that aim to streamline this process, but most involve proprietary software, programming knowledge, or are designed for specific instrument output files. We therefore developed an analysis workflow implemented in the Konstanz Information Miner (KNIME), a free and open-source data analytics platform, which greatly streamlined our data processing timeline for 384-well plates. The implementation is code-free and freely available to the community for improvement and customization to accommodate a wide range of instrument input files and workflows.
Keywords:
Thermal shift assay
Differential scanning fluorimetry
Fragment-based drug discovery
Fragment-based ligand discovery
KNIME
Education
Data analysis
Data processing
Workflows
Flow-based programming
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
5.7
Papers:
1.5K
Citations:
1.1W
Organization
Cited Papers
ShareSaveShareSaveThe use of differential scanning fluorimetry to detect ligand interactions that promote protein stability.png)
NATURE PROTOCOLS
NATURE PROTOCOLSIF16
PREAI
ShareSaveShareSaveSynthesis of a library of SCF2CO2Et reagents: An access to original (ethoxycarbonyl)difluoromethylthioestersTetrahedronOAAI
TetrahedronIF0
OAAIShareSaveShareSave
View more