Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential

α-Terpineol reduces cancer pain via modulation of oxidative stress and inhibition of iNOS

(2018) Daniele Nascimento Gouveia et al.   BIOMEDICINE & PHARMACOTHERAPY

Quasi-SMILES-Based Nano-Quantitative Structure–Activity Relationship Model to Predict the Cytotoxicity of Multiwalled Carbon Nanotubes to Human Lung Cells

(2018) Tung Xuan Trinh et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage

(2018) Alla P. Toropova et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

A Theoretical Approach to Model and Predict the Adsorption Coefficients of Some Small Aromatic Molecules on Carbon Nanotube

(2017) Afsane Heidari et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

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

(2017) Dušan Sokolović 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

Use of the Monte Carlo Method for OECD Principles-Guided QSAR Modeling of SIRT1 Inhibitors

(2016) Ashwani Kumar et al.   ARCHIV DER PHARMAZIE

Simplified molecular input line entry system-based descriptors in QSAR modeling for HIV-protease inhibitors

(2016) Md Ataul Islam et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

(2016) Alla P. Toropova et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Extending (Q)SARs to incorporate proprietary knowledge for regulatory purposes: A case study using aromatic amine mutagenicity

(2016) Ernst Ahlberg et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Mechanism-specific and whole-organism ecotoxicity of mono-rhamnolipids

(2016) Sarah Johann et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Comparative evaluation of 11 in silico models for the prediction of small molecule mutagenicity: role of steric hindrance and electron-withdrawing groups

(2016) Kevin A. Ford et al.   TOXICOLOGY MECHANISMS AND METHODS

Comparative evaluation of 11 in silico models for the prediction of small molecule mutagenicity: role of steric hindrance and electron-withdrawing groups

(2016) Kevin A. Ford et al.   TOXICOLOGY MECHANISMS AND METHODS

Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions

(2015) Andrey A. Toropov et al.   CHEMOSPHERE

QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method

(2015) Aleksandar M. Veselinović et al.   STRUCTURAL CHEMISTRY

Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100

(2014) Reenu et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH

(2013) Monika Nendza et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Removal of cytostatic drugs from aquatic environment: A review

(2013) Jiefeng Zhang et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Support vector machine: Classifying and predicting mutagenicity of complex mixtures based on pollution profiles

(2013) Weiwei Zheng et al.   TOXICOLOGY

A novel QSAR model of Salmonella mutagenicity and its application in the safety assessment of drug impurities

(2013) Antoni Valencia et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents

(2012) Andrey A. Toropov et al.   Anti-Cancer Agents in Medicinal Chemistry

Validation of the (Q)SAR combination approach for mutagenicity prediction of flavor chemicals

(2012) Atsushi Ono et al.   FOOD AND CHEMICAL TOXICOLOGY

Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines

(2011) A.A. Toropov et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR models to predict mutagenicity of acrylates, methacrylates and α,β-unsaturated carbonyl compounds

(2010) Alfonso Pérez-Garrido et al.   DENTAL MATERIALS