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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
Published on: May 16, 2021
Cheminformatics approaches to analyze diversity in compound screening libraries.
Lakshmi B Akella1, David DeCaprio
1Broad Institute of MIT and Harvard, 7 Cambridge Ctr., Cambridge, MA 02142, USA.
Current Opinion in Chemical Biology
|May 12, 2010
Summary
Cheminformatics enhances compound library selection for high-throughput screening (HTS) using novel visualization and metrics. This improves screening success and chemical space exploration without increasing library size.
Area of Science:
- Cheminformatics and Drug Discovery
Background:
- High-throughput screening (HTS) is a mature discipline.
- Cheminformatics is crucial for selecting compounds for screening libraries.
Purpose of the Study:
- To improve the diversity of biological outcomes in compound screening libraries.
- To enhance the success rates of HTS against new targets.
Main Methods:
- Utilizing new visualization techniques like multi-fusion similarity maps and scaffold trees.
- Employing quantitative metrics for natural product-likeness and shape complexity.
- Analyzing HTS results and drug discovery programs to identify problematic compounds.
Main Results:
- Identification of unexplored regions in chemical space with potential biological relevance.
- Improved library diversity and screening success rates.
- Identification of compounds that are problematic for screening.
Conclusions:
- Cheminformatics approaches increase screening library diversity and improve HTS success rates.
- These methods allow for better exploration of chemical space.
- Optimization of screening libraries can be achieved without significant size increases.
