Abstract
The CORAL software was utilized to build up predictive model for biodegradability of organic compounds. The model was calculated with correlation weights of attributes of simplified molecular input-line entry system (SMILES). The previous model of the endpoint calculated with the CORAL software has been based on the attributes extracted from SMILES, which reflect the presence of various atoms and covalent bonds. In this work, the attributes of different rings (size, presence of heteroatoms) are involved in the modeling process. The comparison of these models with models where rings were not taken into account has shown significant improvement of the statistical quality of the biodegradation prediction.
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Acknowledgment
Authors thank the LIFE-COMBASE contract (LIFE15 ENV/ES/000416) for financial support.
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Glossary
- QSAR
-
quantitative structure – activity relationships
- CWs
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correlation weights
- SMILES
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simplified molecular input-line entry system
- CORAL
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correlation and logic
- RMSE
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root-mean square error
- R
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correlation coefficient
- q
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leave-one-out cross-validated correlation coefficient
- HSG
-
hydrogen suppressed graph
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Toropov, A.A., Toropova, A.P. (2018). Improved Model for Biodegradability of Organic Compounds: The Correlation Contributions of Rings. In: Bidoia, E., Montagnolli, R. (eds) Toxicity and Biodegradation Testing. Methods in Pharmacology and Toxicology. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7425-2_8
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DOI: https://doi.org/10.1007/978-1-4939-7425-2_8
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