List of works by Andrey Toropov

"Ideal correlations" for biological activity of peptides

scientific article published on 25 April 2019

"Ideal correlations" for the predictive toxicity to Tetrahymena pyriformis

scientific article published on 27 July 2020

A new bioconcentration factor model based on SMILES and indices of presence of atoms

scientific article published in September 2010

A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL.

scientific article

Aconitum and delphinium diterpenoid alkaloids of local anesthetic activity: comparative QSAR analysis based on GA-MLRA/PLS and optimal descriptors approach

scientific article published in January 2014

Additive SMILES-based carcinogenicity models: Probabilistic principles in the search for robust predictions

scientific article published in June 2009

Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

scientific article published on 23 March 2008

Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches

scientific article published in April 2015

Application of the Monte Carlo Method for the Prediction of Behavior of Peptides

scientific article published on 01 January 2019

Blood brain barrier and Alzheimer's disease: Similarity and dissimilarity of molecular alerts.

scientific article published on 16 October 2017

Building up a QSAR model for toxicity toward Tetrahymena pyriformis by the Monte Carlo method: A case of benzene derivatives

scientific article published on 18 January 2016

CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2).

scientific article published on 10 February 2017

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

scientific article

CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs

scientific article published on 01 September 2012

CORAL: Binary classifications (active/inactive) for drug-induced liver injury

scientific article published on 19 January 2017

CORAL: Building up QSAR models for the chromosome aberration test

scientific article published on 09 May 2018

CORAL: Building up the model for bioconcentration factor and defining it’s applicability domain

scientific article published in April 2011

CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants.

scientific article published on 30 November 2012

CORAL: Monte Carlo method to predict endpoints for medical chemistry.

scientific article published on 27 September 2017

CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES

scientific article published on 27 June 2018

CORAL: QSAR models for acute toxicity in fathead minnow (Pimephales promelas).

scientific article published on 27 February 2012

CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats

scientific article published on 2 January 2018

CORAL: QSPR model of water solubility based on local and global SMILES attributes

scientific article published on 23 August 2012

CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

scientific article

CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

scientific article published on 27 March 2010

CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats

article

CORAL: classification model for predictions of anti-sarcoma activity.

scientific article

CORAL: model for no observed adverse effect level (NOAEL).

scientific article published on 8 April 2015

CORAL: prediction of binding affinity and efficacy of thyroid hormone receptor ligands.

scientific article published on 10 July 2015

Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents

scientific article published on 01 September 2012

Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness

scientific article published on 29 March 2019

Comparison of QSPR models of octanol/water partition coefficient for vitamins and non vitamins

scientific article published on 21 August 2006

Comprehension of drug toxicity: software and databases

scientific article

Correlation intensity index: mathematical modeling of cytotoxicity of metal oxide nanoparticles

scientific article published on 02 September 2020

Correlation weighting of valence shells in QSAR analysis of toxicity

scientific article

Corrigendum to "CORAL: Binary classifications (active/inactive) for drug-induced liver injury" [Toxicol. Lett. 268 (2017) (February) 51-57]

scientific article published on 26 June 2019

Corrigendum to "Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles" [Toxicol. Lett. 275 (June) (2017) 57-66]

scientific article published on 25 June 2019

Corrigendum to "The application of new HARD-descriptor available from the CORAL software to building up NOAEL models" [Food Chem. Toxicol. 112 (2018) 544-550]

scientific article published on 07 April 2019

Discovery of Potential, Non-Toxic Influenza Virus Inhibitor by Computational Techniques

scientific article published on 24 July 2014

Does the Index of Ideality of Correlation Detect the Better Model Correctly?

scientific article published on 06 February 2019

Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna

scientific article published on 25 July 2020

Editorial: From Chemoinformatics to Nanoinformatics: New Tools for Drug Discovery and Nanoparticles Design in Medicinal Chemistry

scientific article published on 01 January 2015

Editorial; Impact of Drug Metabolism and its Relevance upon Drug Discovery

scientific article published on 01 January 2017

Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles.

scientific article published on 27 March 2017

Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

scientific article published on 24 May 2019

Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

scientific article published on 01 June 2002

Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method

scientific article published on 11 November 2016

In silico methods to predict drug toxicity

scientific article

In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method

scientific article published on 28 August 2015

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.

scientific article published on 06 January 2010

Interpretable SMILES-based QSAR model of inhibitory activity of sirtuins 1 and 2

scientific article published on 02 September 2020

Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors.

scientific article published on 12 July 2015

Maximum topological distances based indices as molecular descriptors for QSPR: 2--application to aromatic hydrocarbons

scientific article published on 01 July 2000

Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds

scientific article published on 8 April 2016

Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna.

scientific article

Monte carlo method-based QSAR modeling of penicillins binding to human serum proteins

scientific article published on 18 November 2014

Mutagenicity, Anticancer activity, and Blood brain barrier: Similarity and dissimilarity of molecular alerts.

scientific article published on 27 December 2017

Mutagenicity: QSAR - quasi-QSAR - nano-QSAR.

scientific article published on January 2015

Nano-QSAR in cell biology: Model of cell viability as a mathematical function of available eclectic data.

scientific article

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

scientific article published on 6 October 2015

Nearest neighboring code and hydrogen bond index in labeled hydrogen-filled graph and graph of atomic orbitals: application to model of normal boiling points of haloalkanes

Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

scientific article

OCWLGI descriptors: theory and praxis

scientific article published on June 2013

Odor threshold prediction by means of the Monte Carlo method

scientific article published on 06 August 2016

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

scientific article

Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions.

scientific article

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO(2) nanoparticles.

scientific article published on 22 October 2013

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles.

scientific article published in August 2014

Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

scientific article

Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity

scientific article published on 15 December 2006

Predicting Cytotoxicity of 2-Phenylindole Derivatives Against Breast Cancer Cells Using Index of Ideality of Correlation

scientific article published on 01 November 2018

Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

scientific article published on 19 November 2019

Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

scientific article published on 12 February 2007

Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results

scientific article published on 01 January 2018

Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach

scientific article published on 12 November 2020

Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES

scientific article published on 22 May 2018

Prediction of aquatic toxicity: use of optimization of correlation weights of local graph invariants

scientific article published in March 2003

Prediction of gas chromatographic retention indices based on Monte Carlo method.

scientific article published on 9 March 2017

Prediction of retention characteristics of heterocyclic compounds.

scientific article published in October 2015

QSAR Development for Plasma Protein Binding: Influence of the Ionization State

scientific article published on 27 December 2018

QSAR Models for the Reactivation of Sarin Inhibited AChE by Quaternary Pyridinium Oximes Based on Monte Carlo Method.

scientific article published on 26 November 2014

QSAR as a random event: a case of NOAEL

scientific article published on 19 December 2014

QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells

scientific article published on 6 April 2013

QSAR model as a random event: A case of rat toxicity.

scientific article published on 7 February 2015

QSAR model for blood-brain barrier permeation.

scientific article published on 2 May 2017

QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO₂ nanoparticles

scientific article published on 3 October 2015

QSAR modeling of acute toxicity by balance of correlations

scientific article published on 26 April 2008

QSAR modeling of the antimicrobial activity of peptides as a mathematical function of a sequence of amino acids

scientific article published on 21 September 2015

QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors

scientific article published in March 2009

QSAR modelling of carcinogenicity by balance of correlations

scientific article published on 4 February 2009

QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations.

scientific article

QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures

scientific article published on 27 December 2005

QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method

scientific article published on 11 March 2014

QSAR models for anti-malarial activity of 4-aminoquinolines

scientific article published in March 2014

QSAR models for biocides: The example of the prediction of Daphnia magna acute toxicity

scientific article published on 16 January 2020

QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.

scientific article published on 10 February 2013

QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA's OpenFoodTox database.

scientific article published on 23 May 2017

QSAR models for the reactivation of sarin inhibited acetylcholinesterase by quaternary pyridinium oximes based on Monte Carlo method.

scientific article

QSAR models for toxicity of organic substances to Daphnia magna built up by using the CORAL freeware

scientific article

QSAR models of quail dietary toxicity based on the graph of atomic orbitals

scientific article published on 25 January 2006

QSAR of the testosterone binding globulin affinity by means of correlation weighting of local invariants of the graph of atomic orbitals

scientific article published on 22 September 2005

QSPR analysis of threshold of odor for the large number of heterogenic chemicals

scientific article published on 5 December 2017

QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals

scientific article published on 31 December 2004

QSPR modeling bioconcentration factor (BCF) by balance of correlations

scientific article published on 31 January 2009

QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

scientific article published in November 2009

QSPR modeling of lipid-water partition coefficient by optimization of correlation weights of local graph invariants

scientific article

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

scientific article published on 3 June 2007

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

scientific article published on 6 January 2010

QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES.

scientific article published on 7 November 2006

QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants

scientific article published on 29 January 2005

QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants

scientific article published in January 2004

QSPR/QSAR: State-of-Art, Weirdness, the Future

scientific article published on 12 March 2020

Quantitative structure-activity relationship study of betulinic acid derivatives against HIV using SMILES-based descriptors.

scientific article published on 11 January 2018

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

scientific article published on 20 November 2014

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

scientific article

Quasi-SMILES: quantitative structure-activity relationships to predict anticancer activity

article

Results of DEMETRA models

SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides

scientific article published on 16 May 2018

SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model

scientific article published on 09 September 2020

SMILES as an alternative to the graph in QSAR modelling of bee toxicity

scientific article published on 5 January 2007

SMILES in QSPR/QSAR Modeling: results and perspectives

scientific article published in August 2007

SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes

scientific article published on 01 December 2011

SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT(1A) receptor ligands using CORAL.

scientific article published on 31 December 2012

SMILES-based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines.

scientific article published on 20 December 2012

SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

scientific article published in January 2010

SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes

scientific article published on 13 May 2010

SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides.

scientific article published on 18 June 2013

Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method.

scientific article

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

scientific article published on 03 August 2018

Simplified molecular input line entry system-based optimal descriptors: quantitative structure-activity relationship modeling mutagenicity of nitrated polycyclic aromatic hydrocarbons

scientific article published in May 2009

Special Issue on Flexible Molecular Descriptors

scientific article published on 31 December 2004

The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES

scientific article published on 10 May 2019

The Monte Carlo Method as a tool to build up predictive QSPR/QSAR

scientific article published on 28 March 2019

The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application

scientific article

The Monte Carlo technique as a tool to predict LOAEL.

scientific article published on 30 March 2016

The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor

scientific article published on 13 January 2020

The Utilization of the Monte Carlo Technique for Rational Drug Discovery.

scientific article published on 25 July 2016

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

scientific article published on 11 February 2017

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

scientific article published on 17 May 2017

The index of ideality of correlation: improvement of models for toxicity to algae

article

The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

scientific article published on 02 January 2019

The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

scientific article published on 04 February 2020

Towards predicting the solubility of CO2 and N2 in different polymers using a quasi-SMILES based QSPR approach.

scientific article published on 20 April 2016

Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles.

scientific article published on 15 April 2018

Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials

scientific article published on 01 January 2015

Use of the index of ideality of correlation to improve aquatic solubility model

scientific article published on 28 December 2019

Use of the index of ideality of correlation to improve models of eco-toxicity

scientific article published on 25 September 2018

Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints

scientific article published on 03 October 2018

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

scientific article published on 13 February 2011

Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions

scientific article published in August 2021

Utilization of the Monte Carlo method to build up QSAR models for hemolysis and cytotoxicity of antimicrobial peptides.

scientific article published on 24 May 2017

Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique

scientific article published on 01 January 2019

Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?

scientific article published on 01 January 2019

coral Software: QSAR for Anticancer Agents

scientific article published on 04 May 2011

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