Ensemble partial least squares regression for descriptor selection, outlier detection, applicability domain assessment, and ensemble modeling in QSAR/QSPR modeling-Reference-Cited by-同舟云学术

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

Published:2017-07-18 Issue:11 Volume:31 Page:e2922
ISSN:0886-9383
Container-title:Journal of Chemometrics
language:en
Short-container-title:Journal of Chemometrics

Author:

Cao Dong-Sheng¹^ORCID,Deng Zhen-Ke¹,Zhu Min-Feng¹,Yao Zhi-Jiang¹,Dong Jie¹,Zhao Rui-Gang²

Affiliation:

1. Xiangya School of Pharmaceutical Sciences; Central South University; Changsha 410083 PR China

2. Information and Network Center; Central South University; Changsha 410083 China

Funder

National Natural Science Foundation of China

National Key Basic Research Program

Central South University

Postdoctoral Science Foundation of Central South University

Chinese Postdoctoral Science Foundation

Publisher

Wiley

Subject

Applied Mathematics,Analytical Chemistry

Reference77 articles.

1. Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point;Dearden;Environmental Toxicology and Chemistry,2003

2. General melting point prediction based on a diverse compound data set and artificial neural networks;Karthikeyan;Journal of chemical information and modeling,2005

3. Is universal, simple melting point prediction possible?;Preiss;ChemPhysChem,2011

4. Prediction of aqueous solubility of druglike organic compounds using partial least squares, back-propagation network and support vector machine;Cao;Journal of Chemometrics,2010

5. ADME properties evaluation in drug discovery: prediction of Caco-2 cell permeability using a combination of NSGA-II and boosting;Wang;Journal of Chemical Information and Modeling,2016

Cited by 26 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Rational design of novel phenol ether derivatives as non-covalent proteasome inhibitors through 3D-QSAR, molecular docking and ADMET prediction;Exploration of Drug Science;2023-12-27

2. Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors;Molecular Diversity;2023-09-06

3. Regression by Re-Ranking;Pattern Recognition;2023-08

4. High-frequency sensor data capture short-term variability in Fe and Mn concentrations due to hypolimnetic oxygenation and seasonal dynamics in a drinking water reservoir;Water Research;2023-07

5. Hyperspectral imaging-based prediction of soluble sugar content in Chinese chestnuts;Frontiers in Forests and Global Change;2023-06-29