Ensemble partial least squares regression for descriptor selection, outlier detection, applicability domain assessment, and ensemble modeling in QSAR/QSPR modeling

ChemSAR: an online pipelining platform for molecular SAR modeling

(2017) Jie Dong et al.   Journal of Cheminformatics

Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues

(2017) Ning-Ning Wang et al.   RSC Advances

The model adaptive space shrinkage (MASS) approach: a new method for simultaneous variable selection and outlier detection based on model population analysis

(2016) Ming Wen et al.   ANALYST

Variable importance analysis based on rank aggregation with applications in metabolomics for biomarker discovery

(2016) Yong-Huan Yun et al.   ANALYTICA CHIMICA ACTA

A bootstrapping soft shrinkage approach for variable selection in chemical modeling

(2016) Bai-Chuan Deng et al.   ANALYTICA CHIMICA ACTA

ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting

(2016) Ning-Ning Wang et al.   Journal of Chemical Information and Modeling

TargetNet: a web service for predicting potential drug–target interaction profiling via multi-target SAR models

(2016) Zhi-Jiang Yao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

In silico toxicity prediction of chemicals from EPA toxicity database by kernel fusion-based support vector machines

(2015) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

(2015) Jie Dong et al.   Journal of Cheminformatics

Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses

(2014) Hiromasa Kaneko et al.   Journal of Chemical Information and Modeling

Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions

(2014) Pau Carrió et al.   Journal of Chemical Information and Modeling

Use of the bootstrap and permutation methods for a more robust variable importance in the projection metric for partial least squares regression

(2013) N.L. Afanador et al.   ANALYTICA CHIMICA ACTA

ChemoPy: freely available python package for computational biology and chemoinformatics

(2013) Dong-Sheng Cao et al.   BIOINFORMATICS

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

Sparse partial least-squares regression and its applications to high-throughput data analysis

(2011) Donghwan Lee et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Is Universal, Simple Melting Point Prediction Possible?

(2011) Ulrich P. Preiss et al.   CHEMPHYSCHEM

Comparison of quantitative structure–retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds

(2011) Jun Yan et al.   JOURNAL OF CHROMATOGRAPHY A

An improved boosting partial least squares method for near-infrared spectroscopic quantitative analysis

(2010) Xueguang Shao et al.   ANALYTICA CHIMICA ACTA

Automatic feature subset selection for decision tree-based ensemble methods in the prediction of bioactivity

(2010) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Bagging for robust non-linear multivariate calibration of spectroscopy

(2010) Ke Wang et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Model population analysis for variable selection

(2010) Hong-Dong Li et al.   JOURNAL OF CHEMOMETRICS

Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features

(2010) Dongsheng Cao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Sparse partial least squares regression for simultaneous dimension reduction and variable selection

(2010) Hyonho Chun et al.   JOURNAL OF THE ROYAL STATISTICAL SOCIETY SERIES B-STATISTICAL METHODOLOGY

Estimation of reliability of predictions and model applicability domain evaluation in the analysis of acute toxicity (LD50)

(2010) A. Sazonovas et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Key wavelengths screening using competitive adaptive reweighted sampling method for multivariate calibration

(2009) Hongdong Li et al.   ANALYTICA CHIMICA ACTA

Ant colony optimization as a feature selection method in the QSAR modeling of anti-HIV-1 activities of 3-(3,5-dimethylbenzyl)uracil derivatives using MLR, PLS and SVM regressions

(2009) Mohammad Goodarzi et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

The boosting: A new idea of building models

(2009) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Common disorders are quantitative traits

(2009) Robert Plomin et al.   NATURE REVIEWS GENETICS

An ensemble of Monte Carlo uninformative variable elimination for wavelength selection

(2008) Qing-Juan Han et al.   ANALYTICA CHIMICA ACTA

FORWARD SELECTION OF EXPLANATORY VARIABLES

(2008) F. Guillaume Blanchet et al.   ECOLOGY

Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

(2008) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling

(2008) Jiazhong Li et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra

(2007) Wensheng Cai et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

The multivariate least-trimmed squares estimator

(2006) Jose Agulló et al.   JOURNAL OF MULTIVARIATE ANALYSIS