Article
Partial least squares modeling and genetic algorithm optimization in quantitative structure-activity relationships.
SAR and QSAR in environmental research - 1 Jan 2000
Hasegawa K, Funatsu K
Abstract excerpt
Quantitative structure-activity relationship (QSAR) studies based on chemometric techniques are reviewed. Partial least squares (PLS) is introduced as a novel robust method to replace classical methods such as multiple linear regression (MLR). Advantages of PLS compared to MLR are illustrated with typical applications. Genetic algorithm (GA) is a novel optimization technique which can be used as a search engine...
Topics
- Algorithms
- Genetic Variation
- Humans
- Least-Squares Analysis
- Neural Networks, Computer
- Quantitative Structure-Activity Relationship