Impact assessment of the rational selection of training and test sets on the predictive ability of QSAR models

Variable-selection approaches to generate QSAR models for a set of antichagasic semicarbazones and analogues

(2016) Marcus Tullius Scotti et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Application of k-means clustering, linear discriminant analysis and multivariate linear regression for the development of a predictive QSAR model on 5-lipoxygenase inhibitors

(2015) Matías F. Andrada et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Design, synthesis and neuraminidase inhibitory activity of N-(5-benzyl-4-(tert-butyl)thiazol-2-yl)benzamides

(2015) Zhilin Wu et al.   MEDICINAL CHEMISTRY RESEARCH

Replacement based non-linear data reduction in radial basis function networks QSAR modeling

(2014) Atefe Malek-Khatabi et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A novel variable reduction method adapted from space-filling designs

(2014) Davide Ballabio et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Discovery of N-Substituted Oseltamivir Derivatives as Potent and Selective Inhibitors of H5N1 Influenza Neuraminidase

(2014) Yuanchao Xie et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Synthesis of 4-Alkyl-2-amino(acetamino)-6-aryl-1,3-thiazine Derivatives as Influenza Neuraminidase Inhibitors

(2013) Wan Li et al.   ARCHIV DER PHARMAZIE

Artificial neural network modeling of antimycobacterial chemical space to introduce efficient descriptors employed for drug design

(2013) Soroush Sardari et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?

(2012) Todd M. Martin et al.   Journal of Chemical Information and Modeling

Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories

(2011) Andrew G. Mercader et al.   Journal of Chemical Information and Modeling

Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories

(2010) Andrew G. Mercader et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Variable Selection in QSAR Models for Drug Design

(2008) Irina Tsygankova   Current Computer-Aided Drug Design