Objective, Quantitative, Data-Driven Assessment of Chemical Probes.
Albert A Antolin1, Joseph E Tym2, Angeliki Komianou2
1Cancer Research UK Cancer Therapeutics Unit, Division of Cancer Therapeutics, The Institute of Cancer Research, 15 Cotswold Road, London SM2 5NG, UK; Department of Data Science, The Institute of Cancer Research, 15 Cotswold Road, London SM2 5NG, UK.
Cell Chemical Biology
|December 19, 2017
Summary
Probe Miner offers objective, data-driven evaluation of chemical probes using public medicinal chemistry data. This resource aids in identifying potential chemical tools for biological research and target validation.
Area of Science:
- Biomedical Research
- Medicinal Chemistry
- Drug Discovery
Background:
- Chemical probes are crucial for understanding biological systems and target validation.
- Selecting chemical probes often lacks objective assessment of available compounds.
- Existing methods for probe selection are not always data-driven.
Purpose of the Study:
- To introduce Probe Miner, a resource for objective, data-driven evaluation of chemical probes.
- To leverage public medicinal chemistry data for assessing compound suitability.
- To empower researchers in identifying effective chemical tools.
Main Methods:
- Developed Probe Miner: Chemical Probes Objective Assessment resource.
- Utilized extensive public medicinal chemistry datasets.
- Assessed over 1.8 million compounds against 2,220 human targets.
Main Results:
- Quantitatively evaluated the suitability of millions of compounds as chemical probes.
- Identified biases and limitations in the assessment of chemical probes.
- Provided a data-driven approach to chemical probe selection.
Conclusions:
- Probe Miner facilitates the identification of potential chemical probes.
- The resource enables quantitative and objective assessment of chemical tools.
- Probe Miner is a valuable addition to expert curation in chemical probe discovery.
