Journal
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
Volume 24, Issue 5, Pages 631-649Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/1062936X.2013.773376
Keywords
SARpy; structural alerts; mutagenicity; data mining; SMILES; QSAR
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Funding
- European Commission contract ANTARES
- Italian Ministero della Salute
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This work proposes a new structure-activity relationship (SAR) approach to mine molecular fragments that act as structural alerts for biological activity. The entire process is designed to fit with human reasoning, not only to make the predictions more reliable but also to permit clear control by the user in order to meet customized requirements. This approach has been tested on the mutagenicity endpoint, showing marked prediction skills and, more interestingly, bringing to the surface much of the knowledge already collected in the literature as well as new evidence.
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