Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software
Public Deposited- Creator
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Fourches, Denis
- Affiliation: Eshelman School of Pharmacy
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Tropsha, Alexander
- Affiliation: Eshelman School of Pharmacy
- Abstract
- Many drugs are characterized by polypharmacological mechanisms of action. Thus, prospective drug discovery studies often start by testing large compound libraries in multiple and diverse High-Throughput Screening (HTS) assays. These large heterogeneous data collections pose numerous computational challenges concerning processing, curation, and analysis of untreated output files generated by plate readers. We have developed the freely-accessible HTS Navigator software to enable and facilitate the processing and analysis of polypharmacological HTS data. We report on the capabilities of Navigator and present several case studies where we employed cheminformatics approaches embedded within the Navigator to curate and analyze large datasets of compounds tested toward different panels of targets.
- Date of publication
- March 11, 2014
- DOI
- Identifier
- Resource type
- Article
- Rights statement
- In Copyright
- Rights holder
- Denis Fourches et al.; licensee BioMed Central Ltd.
- License
- Journal title
- Journal of Cheminformatics
- Journal volume
- 6
- Journal issue
- Suppl 1
- Page start
- P14
- Language
- English
- Is the article or chapter peer-reviewed?
- Yes
- ISSN
- 1758-2946
- Bibliographic citation
- Journal of Cheminformatics. 2014 Mar 11;6(Suppl 1):P14
- Publisher
- Chemistry Central Ltd
- Access right
- Open Access
- Date uploaded
- August 26, 2015
Relations
- Parents:
This work has no parents.
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