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Improved Model for Biodegradability of Organic Compounds: The Correlation Contributions of Rings

Part of the Methods in Pharmacology and Toxicology book series (MIPT)

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.

Key words

  • QSAR
  • Biodegradability
  • Monte Carlo method
  • CORAL software

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Acknowledgment

Authors thank the LIFE-COMBASE contract (LIFE15 ENV/ES/000416) for financial support.

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Correspondence to Andrey A. Toropov .

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Glossary

QSAR

quantitative structure – activity relationships

CWs

correlation weights

SMILES

simplified molecular input-line entry system

CORAL

correlation and logic

RMSE

root-mean square error

R

correlation coefficient

q

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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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-7424-5

  • Online ISBN: 978-1-4939-7425-2

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