The CORAL software: SMILES representation

Alla P. Toropova, Andrey A. Toropov, Evolution of Optimal Descriptors: Solved, Unsolved, and Unsoluble Tasks. International Journal of Quantitative Structure-Property Relationships , 1 (2), 2016, 52-71.

A.P. Toropova , A. A. Toropov , E.Benfenati , D. Leszczynska , J. Leszczynski. QSAR model as a random event: A case of rat toxicity. Bioorganic & Medicinal Chemistry, 2015, 23(6), 1223-1230.
Has been downloaded or viewed 776 times and 5 citations since publication ( March, 2015 - December, 2016)

Worachartcheewan A., Mandi P., Prachayasittikul V., Toropova A.P., Toropov A.A., Nantasenamat C. Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors . Chemometrics and Intelligent Laboratory Systems, (2014) 138: 120-126.
Has been downloaded or viewed 1.236 times and 14 citations since publication ( November, 2014 - December, 2016)

Toropova A.P., Toropov A A, CORAL software: Prediction of Carcinogenicity of Drugs by means of The Monte Carlo method. European Journal of Pharmaceutical Sciences, ( 2014) 52: 21-25.
Has been downloaded or viewed 730 times and 21 citations since publication ( February, 2014 - December, 2016)

Nesměrák K., Toropov A.A, Toropova A.P., Kohoutova P., Waisser K.: SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides. European Journal of Medicinal Chemistry, (2013) 67: 111-114.

A.P. Toropova, A.A. Toropov, E. Benfenati, G.Gini, D. Leszczynska, J.Leszczynski, CORAL: Quantitative Structure - Activity Relationship Models for Estimating Toxicity of Organic Compounds in Rats. J. Comput. Chem. 32 (2011) 2727-2733.
Has been 66 citations since publication ( June, 2011 - December, 2016)

A.P. Toropova, A.A. Toropov, E. Benfenati, G. Gini, QSAR modelling toxicity toward rats of inorganic substances by means of CORAL. Cent. Eur. J. Chem. 9 (2011) 75-85.

A.P.Toropova, A.A. Toropov, R. Gonella Diaza, E. Benfenati, G. Gini, Analysis of the co-evolutions of correlations as a tool for QSAR-modeling carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy. Cent. Eur. J. Chem 9 (2011) 165-174.

E. Benfenati, A.A. Toropov, A.P. Toropova, A. Manganaro, R. GonellaDiaza, CORAL Software: QSAR for Anticancer Agents. Chem. Biol. Drug Des.77 (2011) 471-476.

A.P. Toropova, A.A. Toropov, E. Benfenati, G. Gini, Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: an unexpected good prediction based on a model that seems untrustworthy. Chemometr. Intell. Lab. 105 (2011) 215-219.
Has been downloaded or viewed 544 times and 25 citations since publication( June, 2011 - December, 2016)

A.A.Toropov, A.P. Toropova, A. Lombardo, A. Roncaglioni, E.Benfenati,G.Gini, CORAL: building up the model for bioconcentration factor and defining it's applicability domain. Eur. J. Med. Chem. 46 (2011) 1400-1403.

The CORAL software: representation by SMILES and Graph

A. P. Toropova, A. A. Toropov, J. B. Veselinovic´, F. N. Miljkovic´, A. M. Veselinovic´, QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method. European Journal of Medicinal Chemistry, (2014); 77: 298–305.
Has been downloaded or viewed 927 times and 14 citations since publication ( April, 2014 - December, 2016 )

Toropova, A.P., Toropov, A.A., Martyanov, S.E., Benfenati, E., Gini, G., Leszczynska, D., Leszczynski, J. CORAL: Monte Carlo method as a tool for the prediction of the bioconcentration factor of industrial pollutants (2013) Molecular Informatics, 32 (2), pp. 145-154.

Toropova, A.P., Toropov, A.A., Rasulev, B.F., Benfenati, E., Gini, G., Leszczynska, D., Leszczynski, J. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES (2012) Structural Chemistry, 23 (6), pp. 1873-1878.

Toropov, A.A., Toropova, A.P., Martyanov, S.E., Benfenati, E., Gini, G., Leszczynska, D., Leszczynski, J. CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches (2012) Chemometrics and Intelligent Laboratory Systems, 112, pp. 65-70.
Has been downloaded or viewed 541 times and 10 citations since publication ( March, 2012 - December, 2016)

A.P. Toropova, A.A. Toropov, S.E. Martyanov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna. Chemometrics and Intelligent Laboratory Systems 110 (2012) 177-181.
Has been downloaded or viewed 755 times and 22 citations since publication ( January, 2012 - December, 2016)

A.A. Toropov, A.P. Toropova, S.E. Martyanov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines. Chemometrics and Intelligent Laboratory Systems 109 (2011) 94-100.
Has been downloaded or viewed 432 times and 17 citations since publication ( November, 2011 - December, 2016)

QSPR/QSAR analyses of Nano materials

Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski. CORAL and Nano-OFAR: Quantitative feature – activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co₃O₄, and TiO₂). Ecotoxicology and Environmental Safety, 2017; 139: 404-407. DOI: 10.1016/j.ecoenv.2017.01.054

Alla P. Toropova, Andrey A. Toropov. Nano-QSAR in cell biology: Model of cell viability as a mathematical function of available eclectic data. Journal of Theoretical Biology.416 (2017) 113-118. DOI: 10.1016/j.jtbi.2017.01.012

Bragazzi N., Toropov A.A., Toropova A.P., Pechkova E., Nicolini C. 2016. Quasi-QSPR to Predict Proteins Behavior Under Various Concentrations of Drug Using Nanoconductometric Assay. NanoWorld J. 2(4): 71-77. http://dx.doi.org/10.17756/nwj.2016-000

Alla P. Toropova and Andrey A. Toropov, Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies. Materials Discovery, 4 (2016) 22–28. DOI:10.1016/j.md.2016.03.003

Alla P. Toropova, Andrey A. Toropov, Serena Manganelli, Caterina Leone, Diego Baderna, Emilio Benfenati, Roberto Fanelli, Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials. NANOIMPACT,1 (2016) 60-64. DOI:10.1016/j.impact.2016.04.003

Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinović, Jovana B. Veselinović, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski, Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions. Ecotoxicology and Environmental Safety, 124 (2016) 32-36.

S. Manganelli, C. Leone, A.A. Toropov, A.P. Toropova, E. Benfenati, QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO₂ nanoparticles. Chemosphere, 144 (2016) 995-1001.

Manganelli, S., Leone, C., Toropov, A.A., Toropova, A.P., Benfenati, E. (2015): QSAR model for cytotoxicity of silica nanoparticles on human embryonic kidney cells. Materials Today: Proceedings, Volume 3, Issue 3, 2016, Pages 847-854.

Alla P. Toropova, P.Ganga Raju Achary, Andrey A. Toropov. Quasi-SMILES for Nano-QSAR prediction of toxic effect of Al₂O₃ nanoparticles. Journal of Nanotoxicology and Nanomedicine, 1(1), 2016, 17-28.

Alla P. Toropova, Andrey A. Toropov. QSPR model for dispersibility of graphene in various solvents, Letters in Drug Design & Discovery, 13( 6), 2016, 514-520.

Toropova, A.; Toropov, A. CORAL: The dispersion of SWNTs in different organic solvents. In Proceedings of the MOL2NET, 5-15 December 2015; Sciforum Electronic Conference Series, Vol. 1, 2015 , c007; doi:10.3390/MOL2NET-1-c007. http://sciforum.net/conference/MOL2NET-1/MOL2NET-c

Toropova, A.P., Toropov, A.A., Rallo, R., Leszczynska, D., and Leszczynski, J., Nano-QSAR: Genotoxicity of multi-walled carbon nanotubes. Int. J. Environ. Res., 10(1): 59-64, Winter 2016.

A. P. Toropova, A. A. Toropov, J.B. Veselinović, A. M. Veselinović, E. Benfenati, D. Leszczynska, J. Leszczynski. Application of the Monte Carlo method to prediction of dispersibility of graphene in various solvents. Int. J. Environ. Res., 9(4):1211-1216, Autumn 2015

A. P. Toropova, A. A. Toropov, Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions. Chemosphere, 139 (2015) 18-22.
Has been downloaded or viewed 300 times and 7 citations since publication ( May 27, 2015 - December, 2016)

A. A. Toropov, R. Rallo, A. P. Toropova. Use of quasi-SMILES and Monte Carlo optimization to develop quantitative feature property/activity relationships (QFPR/QFAR) for nanomaterials. Current Topics in Medicinal Chemistry, 2015, 15( 18 )1837-1844.

A. P. Toropova and A. A. Toropov. Mutagenicity: QSAR - quasi-QSAR - nano-QSAR. Mini-Reviews in Medicinal Chemistry, 2015, 15( 2): 608-621

A. A. Toropov, A. P. Toropova, A. M. Veselinović, J. B. Veselinović, K. Nesměrák, I. Raska Jr, P. R. Duchowicz, E. A. Castro, V. O. Kudyshkin, D. Leszczynska, J. Leszczynski. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials – two examples of application. Combinatorial Chemistry & High Throughput Screening. 2015, 18(4), 376-386.

A.P. Toropova, A.A. Toropov, E. Benfenati, R. Korenstein, D. Leszczynska, J. Leszczynski. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides. Environ. Sci. Pollut. Res. (2015) 22: 745–757.
Has been 6 citations since publication ( April, 2015 - December, 2016)


A. P. Toropova, A. A. Toropov, R. Rallo, D. Leszczynska, J. Leszczynski. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. Ecotoxicology and Environmental Safety. (2015) 112: 39–45
Has been downloaded or viewed 679 times and 18 citations since publication ( February, 2015 - December, 2016).

A. A. Toropov, A.P. Toropova. Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes. Chemosphere (2015) 124: 40–46.
Has been downloaded or viewed 526 times and 19 citations since publication ( April, 2015 - December, 2016).

Toropova A.P., Toropov A.A., Benfenati E. A quasi-QSPR modeling for the photocatalytic decolorisation rate constants and cellular viability (CV%) of nanoparticles by CORAL. SAR and QSAR in Environmental Research.(2015) 26(1); 29-40.

Toropova A P, Toropov A A, Benfenati E, Puzyn T, Leszczynska D, Leszczynksy J. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO₂ nanoparticles. (2014) Ecotoxicology and Environmental Safety 108: 203–209.
Has been downloaded or viewed 473 times and 9 citations since publication (October, 2014 - December, 2016).

Toropova A.P., Toropov A.A., Benfenati E., Korenstein R., QSAR model for cytotoxicity of SiO₂ nanoparticles on human lung fibroblasts , Journal of Nanoparticle Research 2014; 16: 2282.

Toropov A.A., Toropova A. P., Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions. Chemosphere, 2014; 104: 262-264.
Has been downloaded or viewed 529 times and 20 citations since publication ( June, 2014 - December, 2016).

Toropov A A, Toropova A P, Puzyn T, Benfenati E, Gini G, Leszczynska D, Leszczynksy J., QSAR as a random event: Models for nanoparticles uptake in PaCa2 cancer cells. Chemosphere 2013; 92 : 31–37.
Has been downloaded or viewed 1.251 times and 53 citations since publication ( June, 2013 - December, 2016)

A.P. Toropova, A.A. Toropov, T. Puzyn, E. Benfenati, D. Leszczynska, J. Leszczynski, Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of Micro-Electro-Mechanical Systems. J. Math. Chem. 2013; 51: 2230-2237.

A. P. Toropova, A. A. Toropov, Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO₂ nanoparticles. Chemosphere. 2013; 93:2650–2655.
Has been downloaded or viewed 466 times and 25 citations since publication ( November, 2013 - December, 2016)

A.A. Toropov, A.P. Toropova, I. Raska Jr., E. Benfenati, G. Gini , Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method. Central European Journal of Chemistry, 11 (2013)371-380.

A.A. Toropov, A.P. Toropova, E. Benfenati, G. Gini, T. Puzyn, D.Leszczynska, J. Leszczynski,  Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. Chemosphere 89 (2012) 1098-1102.
Has been downloaded or viewed 905 times and 43 citations since publication ( November, 2012 - December, 2016)

T. Puzyn, B. Rasulev, A. Gajewicz, X. Hu, T.P. Dasari, A. Michalkova, H.-M. Hwan , A. Toropov , D. Leszczynska , J. Leszczynski,  Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. Nat.Nanotechnol. 6 (2011) 175-178.
Has been 241 citations since publication. (February, 2011 - December, 2016)

A.P. Toropova, A.A. Toropov,  E. Benfenati,  G. Gini,  D.Leszczynska,  J.Leszczynski,  CORAL:QSPR models for solubility of [C60] and [C70] fullerene derivatives. Mol. Divers. 15 (2011) 249-256.

T. Petrova, B.F. Rasulev, A.A. Toropov, D. Leszczynska, J.Leszczynski, Improved model for fullerene C 60 solubility in organic solvents based on quantum-chemical and topological descriptors. Journal of Nanoparticle Research 13 (2011) 3235-3247.

A.A. Toropov,  A.P. Toropova,  E. Benfenati,  D. Leszczynska,  J.Leszczynski , SMILES Based Optimal Descriptors: QSAR Analysis of Fullerene-Based HIV-1 PR Inhibitors by Means of Balance of Correlations. J. Comput. Chem. 31(2010) 381-392.

A.P. Toropova, A.A.Toropov, E. Benfenati, G.Gini, D. Leszczynska, J.Leszczynski , QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL. J.Math. Chem. 47 (2010)959-987.

A.A. Toropov,  A.P. Toropova,  E. Benfenati,  D. Leszczynska,  J.Leszczynski , Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents. J. Math. Chem. 46 (2009)1232-1251.

A.A. Toropov, B.F. Rasulev, D. Leszczynska, J. Leszczynski, Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents. Chemical Physics Letters 457 (4-6) (2008) 332-336.

A.A. Toropov, B.F. Rasulev, D. Leszczynska, J. Leszczynski, Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents. Chemical Physics Letters 444 (1-3)(2007) 209-214.

A.A. Toropov, D.Leszczynska, J. Leszczynski, Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes. Materials Letters 61 (26) (2007)4777-4780.

A.A. Toropov, D.Leszczynska,J. Leszczynski , QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES. Chemical Physics Letters 441 (1-3) (2007)119-122.

A.A. Toropov,  D.Leszczynska,  J. Leszczynski,  Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. Computational Biology and Chemistry 31 (2)(2007) 127-128.

A.A. Toropov, J. Leszczynski, A new approach to the characterization of nanomaterials: Predicting Young's modulus by correlation weighting of nanomaterials codes. Chemical Physics Letters 433 (1-3) (2006) 125-129.

Chapters in Book
Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinović, Jovana B. Veselinović, Danuta Leszczynska, Jerzy Leszczynski: Quasi-Smiles as a novel tool for Prediction of Nanomaterials' endpoints.  Chapter, In book: "Multi-Scale Approaches in Drug Discovery: From Synthetic Methodologies and Biological Assays to In Silico Experiments and Back". Edited: Speck-Planche A. Elsevier Science & Technology Books, 01 mar 2017 - 230 pagine. ISBN: 0081011296, 9780081011294

Toropov A.A., Toropova A.P., Nesměrák K., Veselinović A.M., Veselinović J.B., Leszczynska D., Leszczynski J.: Development of the latest tools for building up "nano-QSAR": Quantitative features-property/activity relationships (QFPRs/QFARs).  Chapter 12, In Book: Practical Aspects of Computational Chemistry IV. J. Leszczynski, M.K. Shukla (Eds.). Springer 2016. ISBN 78-1-4899-7699-4, p. 353-396. DOI: 10.1007/978-1-4899-7699-4_12 http://rd.springer.com/chapter/10.1007%2F978-1-4899-7699-4_12

A.A.Toropov, B.F. Rasulev, D. Leszczynska and J. Leszczynski, New Approach to QSPR Modeling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors 
Chapter 14, pp. 337-350 in Book: Medicinal Chemistry and Pharmacological Potential of Fullerenes and Carbon Nanotubes, Edited by F. Cataldo  and T.Da Ros http://rd.springer.com/book/10.1007%2F978-1-4020-6845-4

Optimal descriptors which were calculated with SMART

A. A.Toropov, A. P. Toropova, E. Benfenati, A. Manganaro, QSPR modelling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors. J. Comput. Chem. 30(2009) 2576-2582.

Optimal descriptors which were calculated with InChI

A.P. Toropova, A.A. Toropov, E. Benfenati, G. Gini, Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV-1 Integrase Inhibitors. Chemical Biology and Drug Design 77 (2011) 343-360.

A.A. Toropov, A.P. Toropova , E. Benfenati, D. Leszczynska , J.Leszczynski, InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.Journal of Medicinal Chemistry 45 (2010) 1387-1394.
Has been downloaded or viewed 1.071 times and 27 citations since publication ( April, 2010 - December, 2016)

A.A. Toropov, A.P. Toropova, E. Benfenati, QSAR-modelingof toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors.Molecular Diversity 14 (2010) 183-192.

A.A. Toropov, A.P. Toropova, E. Benfenati, QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors. Journal of Mathematical Chemistry 46 (2009) 1060-1073.

A.A. Toropov, A.P. Toropova, E. Benfenati, D. Leszczynska, J.Leszczynski, Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents. Journal of Mathematical Chemistry 46 (2009) 1232-1251.

A.A. Toropov, A.P. Toropova, E. Benfenati, D. Leszczynska, J.Leszczynski, Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances. Journal of Mathematical Chemistry 47 (2009) 355-369.

Drug Design // Drug Discovery

M. Gobbi, M. Beeg, M. A. Toropova, A. A. Toropov, M. Salmona, Monte Carlo method for Predicting of Cardiac Toxicity: hERG blocker compounds. Toxicology Letters, 250 (2016) 42–46.

Andrey A. Toropov, Alla. P. Toropova, Emilio Benfenati, Roberto Fanelli, QSAR as a random event: selecting of the molecular structure for potential anti-tuberculosis agents, Anti-Infective Agents, 2016, 14(1): 3 - 10.

J. B. Veselinovic´, A. A. Toropov, A.P. Toropova, G. M. Nikolic´, A. M. Veselinovic´. Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins. Arch. Pharm., (2015) 348(1), 62-67.
Has been 8 citations since publication ( January , 2015 - December, 2016)

A. A. Toropov, J. B. Veselinovic´, A.r M. Veselinovic´, F. N. Miljkovic´, A. P. Toropova, QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method. Med. Chem. Res. (2015) 24 (1), 283-290.

Nieves C. Comelli, Erlinda V. Ortiz, Magdalena Kolacz, Alla P. Toropova, Andrey A. Toropov, Pablo R. Duchowicz, Eduardo A. Castro, Conformation-Independent QSAR on c-Src Tyrosine Kinase Inhibitors. Chemometrics and Intelligent Laboratory Systems , (2014) 134:47–52.
Has been downloaded or viewed 583 times and 5 citations since publication ( May, 2014 - December, 2016)

Vijay H. Masand, Andrey A. Toropov, Alla P. Toropova, Devidas T. Mahajan, QSAR models for anti-malarial activity of 4-aminoquinolines. Current Computer-Aided Drug Design, (2014), 10: 75-82.

Worachartcheewan A., Mandi P., Prachayasittikul V., Toropova A.P., Toropov A.A., Nantasenamat C. Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors . Chemometrics and Intelligent Laboratory Systems, (2014) 138: 120-126.

Karthick V., Toropova A.P., Toropov A.A., Ramanathan K. Discovery of potential, non-toxic influenza virus inhibitor by computational techniques. Molecular Informatics, (2014) 33 (8): 559-565.

Toropova A.P., Toropov A. A., CORAL software: Prediction of Carcinogenicity of Drugs by means of The Monte Carlo method. European Journal of Pharmaceutical Sciences, ( 2014) 52: 21-25.
Has been downloaded or viewed 731 times and 21 citations since publication ( February, 2014 - December, 2016)

Toropov A. A., Toropova A .P., Raska I. Jr., Benfenati E., Gini G. Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method . Central European Journal Chemistry, (2013) 11 : 371-380.

Veselinović A.M., Milosavljević J.B., Toropov A.A., Nikolić G.M. SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL. Eur. J. Pharm. Sci., (2013) 48 : 532-541.

Veselinović A.M., Milosavljević J.B., Toropov A.A., Nikolić G.M. SMILES-Based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines. Archiv der Pharmazie, (2013) 346(2) : 134-139.

Physicochemical properties // QSPR

Andrey A. Toropov, Alla P. Toropova, Sanija Begum, P. Ganga Raju Achary, Towards predicting the solubility of CO2 and N2 in different polymers using a Quasi-SMILES based QSPR approach. SAR and QSAR in Environmental Research, 27( 4) (2016) 293-301.

Andrey A. Toropov, P. Ganga Raju Achary, Alla P. Toropova. Quasi-SMILES and nano-QFPR: The predictive model for zeta potentials of metal oxide nanoparticles. Chemical Physics Letters 660 (2016) 107–110.

Andrey A. Toropov, Alla P. Toropova, Claudia Ileana Cappelli, Emilio Benfenati. CORAL: model for octanol/water partition coefficient. Fluid Phase Equilibria, 2015; 397, 44-49.
Has been downloaded or viewed 493 times and 2 citations since publication ( July, 2015 - December, 2016)

A.P. Toropova, A.A. Toropov, E. Benfenati, G.Gini, D. Leszczynska, J. Leszczynski CORAL: QSPRs of enthalpies of formation of organometallic compounds, J. Math. Chem., (2013) 51: 1684-1693.

Nesměrák K., Toropov A.A, Toropova A.P., Kohoutova P., Waisser K.: SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides. European Journal of Medicinal Chemistry, (2013) 67: 111-114.

A.P. Toropova, A.A. Toropov, T. Puzyn, E. Benfenati, D. Leszczynska, J. Leszczynski, Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of Micro-Electro-Mechanical Systems J. Math. Chem. , (2013) 51: 2230-2237.

A.P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, The average numbers of outliers over groups of various splits into training and test sets: A criterion of the reliability of a QSPR? A case of water solubility. Chemical Physics Letters, (2012) 542: 134-137.

A.P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives. Mol. Divers. (2011) 105: 249-256.

A.A. Toropov, A. P. Toropova, I. Raska , E. Benfenati QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations. European Journal of Medicinal Chemistry, (2010) 45:1639–1647.

A.A. Toropov, A. P. Toropova, E. Benfenati, A. Manganaro, QSPR modelling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors. J. Comput. Chem., (2009) 30: 2576-2582.

Eco-toxicological group // Risk Assessment

Jovana B. Veselinovic, Aleksandar M. Veselinovic, Alla P. Toropova, Andrey A. Toropov, The Monte Carlo technique as a tool to predict LOAEL. European Journal of Medicinal Chemistry, 116 (2016) 71-75.

A. P. Toropova, A.A.Toropov, R. Rallo, D. Leszczynska, J. Leszczynski, Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. Ecotoxicology and Environmental Safety, (2015) 112: 39–45.
Has been downloaded or viewed 680 times and 18 citations since publication ( February, 2015 - December, 2016)

A.P. Toropova, A.A. Toropov, E. Benfenati, R. Korenstein, D. Leszczynska, J. Leszczynski , Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides. Environ. Sci. Pollut. Res. (2015) 22: 745–757.

A. A. Toropov, A.P. Toropova. Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes. Chemosphere (2015) 124: 40–46

A. A. Toropov, A.P. Toropova, Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions. Chemosphere (2014) 104: 262-264.

A.P. Toropova, A.A. Toropov, , S.E. Martyanov , E. Benfenati , G. Gini , D. Leszczynska , J. Leszczynksy , CORAL: Monte Carlo method as a tool for the prediction of the bioconcentration factor of industrial pollutants. Mol .Inform. (2013) 32 : 145-154.

A.P. Toropova, A.A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, Coral: Quantitative model for estimating bioconcentration factor of organic compounds. Chemometr. Intell. Lab. (2012) 118: 70-73.

Toxicological group // Toxicology

Alla P. Toropova, Terry W. Schultz, Andrey A. Toropov, Building up a QSAR model for toxicity towards Tetrahymena Pyriformis by the Monte Carlo method: A case of benzene derivatives. Environmental Toxicology and Pharmacology, 42 (2016) 135–145.

A. A. Toropov, A.P. Toropova, I. Raska Jr, D. Leszczynska , J. Leszczynksi , Comprehension of drug toxicity: Software and databases. Computers in Biology and Medicine. (2014) 45: 20-25.
Has been downloaded or viewed 1.977 times and 9 citations since publication ( February, 2014 - December, 2016)

A. A. Toropov, A.P. Toropova, E. Benfenati, G.Gini, D. Leszczynska, J. Leszczynski, G. De Nucci , QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea. Biochem Biophys Res Commun. ( 2013) 432 : 214-225.
Has been downloaded or viewed 590 times and 5 citations since publication ( March, 2013 - December, 2016)

A.P. Toropova, A. A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski, CORAL: Models of toxicity of binary mixtures. Chemometrics Intelligent Laboratory System 119 (2012) 39-43.

A.P. Toropova, A.A. Toropov, A.Lombardo, A. Roncaglioni, E. Benfenati, G.Gini, CORAL: QSAR model for acute toxicity in Fathead Minnow (Pimephales promelas). J. Comput. Chem. (2012) 33: 1218-1223.

A.P. Toropova, A.A. Toropov, E. Benfenati, G.Gini, D. Leszczynska, J. Leszczynski, CORAL: Quantitative Structure–Activity Relationship Models for Estimating Toxicity of Organic Compounds in Rats. J. Comput. Chem. (2011) 32: 2727-2733.

A.P. Toropova, A.A. Toropova, E. Benfenati, G. Gini, QSAR modelling toxicity toward rats of inorganic substances by means of CORAL Cent. Eur. J. Chem. (2011 ) 9(1) : 75-85.