On Some Aspects of Variable Selection for Partial Least Squares Regression Models
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- Type
- article
- Published
- 2008-03-01
- Cited by
- 793
- References
- 22
- Access
- Open access
- OpenAlex
- https://openalex.org/W2011580004
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:96122891
Keywords
Partial least squares regression, Mathematics, Statistics, Feature selection, Regression analysis
References
- Chemometric methods in molecular design
- Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics
- Rational selection of training and test sets for the development of validated QSAR models
- PLS regression methods
- Structure-based design, parallel synthesis, structure-activity relationship, and molecular modeling studies of thiocarbamates, new potent non-nucleoside HIV-1 reverse transcriptase inhibitor isosteres of phenethylthiazolylthiourea derivatives.
- Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle
- Assessing the reliability of a QSAR model's predictions.
- Assessing Model Fit by Cross-Validation
- Statistical external validation and consensus modeling: a QSPR case study for Koc prediction.
- Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds.
- Quantitative structure-antitumor activity relationships of camptothecin analogues: cluster analysis and genetic algorithm-based studies.
- Beware of q2!
- Variable selection and model validation of 2D and 3D molecular descriptors>
- The Effect of Variable Selection on the Non‐linear Modelling of Oestrogen Receptor Binding
- Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents
- The Impact of variable selection on the modelling of oestrogenicity
- On Selection of Training and Test Sets for the Development of Predictive QSAR models
- The better predictive model: High q2 for the training set or low root mean square error of prediction for the test set?
- Determining the Validity of a QSAR Model - A Classification Approach
- BURGER'S MEDICINAL CHEMISTRY AND DRUG DISCOVERY
Cited by
- Combined 3D‐QSAR, Molecular Docking, Molecular Dynamics Simulation, and Binding Free Energy Calculation Studies on the 5‐Hydroxy‐2H‐Pyridazin‐3‐One Derivatives as HCV NS5B Polymerase Inhibitors
- The rm2 metrics and regression through origin approach: reliable and useful validation tools for predictive QSAR models (Commentary on 'Is regression through origin useful in external validation of QSAR models?').
- Topological study on the toxicity of ionic liquids on Vibrio fischeri by the quantitative structure-activity relationship method.
- Hybrid docking-QSAR studies of DPP-IV inhibition activities of a series of aminomethyl-piperidones
- Assessment of artificial neural network and genetic programming as predictive tools
- Modeling and Prediction of Solvent Effect on Human Skin Permeability using Support Vector Regression and Random Forest
- Quantitative structure–property relationship study of β-cyclodextrin complexation free energies of organic compounds
- Predicting adsorption of aromatic compounds by carbon nanotubes based on quantitative structure property relationship principles
- “NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling
- Development of HIV-1 integrase inhibitors: recent molecular modeling perspectives.
- Using measured daily meteorological parameters to predict daily solar radiation
- 3D-QSAR studies on 5-hydroxy-6-oxo-1,6-dihydropyrimidine-4- carboxamide derivatives as HIV-1 integrase inhibitors
- Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity
- Structural findings of phenylindoles as cytotoxic antimitotic agents in human breast cancer cell lines through multiple validated QSAR studies.
- Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives
- Exploring molecular fingerprints of selective PPARδ agonists through comparative and validated chemometric techniques
- A modeling study of aldehyde inhibitors of human cathepsin K using partial least squares method
- Revealing Interaction Mode between HIV‐1 Protease and Mannitol Analog Inhibitor
- Activity Prediction of Some Nontested Anticancer Compounds Using GA‐Based PLS Regression Models
- Comparative QSAR Analyses of Competitive CYP2C9 Inhibitors using Three‐Dimensional Molecular Descriptors
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