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Journal
2012 | 10 | 4 | 1042-1048
Article title

CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

Content
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Languages of publication
EN
Abstracts
EN
CORAL software (http:/www.insilico.eu/coral) has been used to build up quantitative structure-biodegradation relationships (QSPR). The normalized degradation percentage has been used as the measure of biodegradation (for diverse organic compounds, n=445). Six random splits into sub-training, calibration, and test sets were examined. For each split the QSPR one-variable linear regression model based on the SMILES-based optimal descriptors has been built up. The average values of numbers of compounds and the correlation coefficients (r2) between experimental and calculated biodegradability values of these six models for the test sets are n=88.2±11.7 and r2=0.728±0.05. These six models were further tested against a set of chemicals (n=285) for which only categorical values (biodegradable or not) were available. Thus we also evaluated the use of the model as a classifier. The average values of the sensitivity, specificity, and accuracy were 0.811±0.019, 0.795±0.024, and 0.803±0.008, respectively. [...]
Keywords
Publisher

Journal
Year
Volume
10
Issue
4
Pages
1042-1048
Physical description
Dates
published
1 - 8 - 2012
online
29 - 5 - 2012
Contributors
author
  • Mario Negri Institute for Pharmacological Research, 20156, Milan, Italy
author
  • Mario Negri Institute for Pharmacological Research, 20156, Milan, Italy
  • Mario Negri Institute for Pharmacological Research, 20156, Milan, Italy
  • Technico-Scientific Center, 20052, Monza, Italy
  • Technico-Scientific Center, 20052, Monza, Italy
  • Mario Negri Institute for Pharmacological Research, 20156, Milan, Italy
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0031-4
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