Improved Model for Biodegradability of Organic Compounds: The Correlation Contributions of Rings
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 wordsQSAR Biodegradability Monte Carlo method CORAL software
Authors thank the LIFE-COMBASE contract (LIFE15 ENV/ES/000416) for financial support.
quantitative structure – activity relationships
simplified molecular input-line entry system
correlation and logic
root-mean square error
leave-one-out cross-validated correlation coefficient
hydrogen suppressed graph
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