Abstract
A Quantitative Structure-Activity Relationship (QSAR) is a linear or non-linear model, which relates variations in molecular descriptors to variations in the biological activity of a series of active and/or inactive molecules. For this article, different feature-selection or reduction methods were all coupled with Partial Least Squares (PLS) modeling during the selection of features. A PLS model was also built with the entire set of molecular descriptors and was used as a reference to check the reliability and the performance of the different feature-selection methods. To evaluate the ability of the different feature-selection methods, they were performed on two data sets.
Original language | English (US) |
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Pages (from-to) | 49-63 |
Number of pages | 15 |
Journal | TrAC - Trends in Analytical Chemistry |
Volume | 42 |
DOIs | |
State | Published - Jan 2013 |
Keywords
- Aldose-reductase inhibitor
- Biological activity
- Biological property
- Feature reduction
- Feature selection
- Molecular descriptor
- Multiple Linear Regression (MLR)
- Partial Least Squares (PLS)
- Quantitative Structure-Activity Relationship (QSAR)
- Rho kinase (ROCK) inhibitor
ASJC Scopus subject areas
- Analytical Chemistry
- Spectroscopy