The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers

Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform

(2018) Vasyl Kovalishyn et al.   FOOD AND CHEMICAL TOXICOLOGY

Highly refractive thiazole-containing polyimides: a structural property comparison

(2018) Ali Javadi et al.   JOURNAL OF POLYMER RESEARCH

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

Investigation of the most effective molecular descriptors on the thermal behaviour of energetic azido-ester plasticizers through QSPR approach

(2017) Narges Zohari et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method

(2017) Dušan Sokolović et al.   MEDICINAL CHEMISTRY RESEARCH

QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors

(2017) Pablo R. Duchowicz et al.   MEDICINAL CHEMISTRY RESEARCH

The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?

(2017) Andrey A. Toropov et al.   MUTATION RESEARCH-GENETIC TOXICOLOGY AND ENVIRONMENTAL MUTAGENESIS

The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

(2017) Alla P. Toropova et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

(2017) Andrey A. Toropov et al.   STRUCTURAL CHEMISTRY

QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria

(2017) Jovana B. Veselinović et al.   STRUCTURAL CHEMISTRY

QSAR study of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists based on the Monte Carlo method

(2017) Viktor Stoičkov et al.   STRUCTURAL CHEMISTRY

A coarse-grained model for polylactide: glass transition temperature and conformational properties

(2016) Khongvit Prasitnok   JOURNAL OF POLYMER RESEARCH

Towards predicting the solubility of CO2and N2in different polymers using a quasi-SMILES based QSPR approach

(2016) A. A. Toropov et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes

(2015) Andrey A. Toropov et al.   CHEMOSPHERE

Optimal descriptors as a tool to predict the thermal decomposition of polymers

(2014) Alla P. Toropova et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method

(2013) Alla P. Toropova et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

QSPR based on support vector machines to predict the glass transition temperature of compounds used in manufacturing OLEDs

(2012) Rogério Barbosa-da-Silva et al.   MOLECULAR SIMULATION

Further exploring rm2 metrics for validation of QSPR models

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Support vector machine-based QSPR for the prediction of glass transition temperatures of polymers

(2010) Xinliang Yu   FIBERS AND POLYMERS