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

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...

Full description

Bibliographic Details
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
Series:Mathematics
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

Internet

https://www.mdpi.com/2227-7390/9/1/60

Similar Items