QSPR modelling for prediction of glass transition temperature of diverse polymers

Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?

(2018) Kunal Roy et al.   JOURNAL OF CHEMOMETRICS

A computational structure-property relationship study of glass transition temperatures for a diverse set of polymers

(2018) Min Chen et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

(2017) Andrew G. Mercader et al.   INTERNATIONAL JOURNAL OF POLYMER ANALYSIS AND CHARACTERIZATION

The “double cross-validation” software tool for MLR QSAR model development

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Preparation of lithium-modified porous polymer for enhanced humidity sensitive properties

(2014) Kai Jiang et al.   SENSORS AND ACTUATORS B-CHEMICAL

Humidity sensing properties of LiCl-loaded porous polymers with good stability and rapid response and recovery

(2014) Kai Jiang et al.   SENSORS AND ACTUATORS B-CHEMICAL

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

(2014) Désirée Baumann et al.   Journal of Cheminformatics

Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

(2013) Kunal Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Interplay between permanent dipole moments and polarizability in positron-molecule binding

(2012) J. R. Danielson et al.   PHYSICAL REVIEW A

QSAR Analysis for Some Diaryl-substituted Pyrazoles as CCR2 Inhibitors by GA-Stepwise MLR

(2010) Lotfollah Saghaie et al.   Chemical Biology & Drug Design

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular origins of fluorocarbon hydrophobicity

(2010) V. H. Dalvi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

QSAR Study of 2-(1-Propylpiperidin-4-yl)-1H-Benzimidazole-4-Carboxamide as PARP Inhibitors for Treatment of Cancer

(2008) Siavash Riahi et al.   Chemical Biology & Drug Design