Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR

Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds. Usually, they are based on structural (grounded on fragment contribution) o...

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Bibliographic Details

Published in:	Mathematics
Main Authors:	Paulo C. S. Costa, Joel S. Evangelista, Igor Leal, Paulo C. M. L. Miranda
Format:	Article
Language:	English
Published:	MDPI AG 2020-12-01
Subjects:	fragment based QSAR fragment based QSPR support vector machine random forest gradient boosting machine
Online Access:	https://www.mdpi.com/2227-7390/9/1/60