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Volumn 112, Issue , 2015, Pages 39-45

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

Author keywords

Cytotoxicity; Metal oxide nanoparticle; Monte Carlo method; QSAR; Quasi QSAR, Nano QSAR; Quasi SMILES

Indexed keywords

METAL OXIDE NANOPARTICLE; NANOPARTICLE; UNCLASSIFIED DRUG; METAL NANOPARTICLE; OXIDE; POLLUTANT;

EID: 84909979851     PISSN: 01476513     EISSN: 10902414     Source Type: Journal    
DOI: 10.1016/j.ecoenv.2014.10.003     Document Type: Article
Times cited : (91)

References (42)
  • 1
    • 84909973977 scopus 로고    scopus 로고
    • ACD/I-LAB, 2014. http://www.acdlabs.com.
    • (2014)
  • 2
    • 79151478389 scopus 로고    scopus 로고
    • Ligandbased virtual screening procedure for the prediction and the identification of novel b-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Networks
    • Afantitis A., Melagraki G., Koutentis P.A., Srimveis H., Kollias G. Ligandbased virtual screening procedure for the prediction and the identification of novel b-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Networks. Eur. J. Med. Chem. 2011, 46:497-508.
    • (2011) Eur. J. Med. Chem. , vol.46 , pp. 497-508
    • Afantitis, A.1    Melagraki, G.2    Koutentis, P.A.3    Srimveis, H.4    Kollias, G.5
  • 3
    • 23244456052 scopus 로고    scopus 로고
    • Study on supramolecular complexing ability vis-à-vis estimation of pKa of substituted sulfonamides: dominating role of Balaban index
    • Balaban A.T., Khadikar P.V., Supuran G.T., Thakur A., Thakur M. Study on supramolecular complexing ability vis-à-vis estimation of pKa of substituted sulfonamides: dominating role of Balaban index. Bioorg. Med. Chem. 2005, 15:3966-3973.
    • (2005) Bioorg. Med. Chem. , vol.15 , pp. 3966-3973
    • Balaban, A.T.1    Khadikar, P.V.2    Supuran, G.T.3    Thakur, A.4    Thakur, M.5
  • 4
    • 77956975373 scopus 로고    scopus 로고
    • Are mechanistic and statistical QSAR approaches really different? MLR studies on 158 cycloalkyl-pyranones
    • Bhhatarai B., Gang R., Gramatica P. Are mechanistic and statistical QSAR approaches really different? MLR studies on 158 cycloalkyl-pyranones. Mol. Inf 2010, 29:511-522.
    • (2010) Mol. Inf , vol.29 , pp. 511-522
    • Bhhatarai, B.1    Gang, R.2    Gramatica, P.3
  • 5
    • 84875346892 scopus 로고    scopus 로고
    • In silico analysis of nanomaterials hazard and risk
    • Cohen Y., Rallo R., Liu R., Liu H.H. In silico analysis of nanomaterials hazard and risk. Acc. Chem. Res. 2013, 46:802-812.
    • (2013) Acc. Chem. Res. , vol.46 , pp. 802-812
    • Cohen, Y.1    Rallo, R.2    Liu, R.3    Liu, H.H.4
  • 6
    • 84909973972 scopus 로고    scopus 로고
    • CORAL, 2014. http://www.insilico.eu/coral.
    • (2014)
  • 8
    • 77957561568 scopus 로고    scopus 로고
    • Comparison between first geometric-arithmetic index and atom-bond connectivity index
    • Das K..Ch., Trinajstic N. Comparison between first geometric-arithmetic index and atom-bond connectivity index. Chem. Phys. Lett. 2010, 497:140-151.
    • (2010) Chem. Phys. Lett. , vol.497 , pp. 140-151
    • Das, K.1    Trinajstic, N.2
  • 9
    • 78650927429 scopus 로고    scopus 로고
    • Quantitative structure - spectral property relationships for functional groups of novel 1.2.5-thiadiazole compounds
    • Duchowicz P.R., Mirifico M.V., Rozas M.F., Caram J.A., Fernandes F.M., Castro E.A. Quantitative structure - spectral property relationships for functional groups of novel 1.2.5-thiadiazole compounds. Chemom. Intell. Lab. 2011, 105:27-37.
    • (2011) Chemom. Intell. Lab. , vol.105 , pp. 27-37
    • Duchowicz, P.R.1    Mirifico, M.V.2    Rozas, M.F.3    Caram, J.A.4    Fernandes, F.M.5    Castro, E.A.6
  • 11
    • 79951931261 scopus 로고    scopus 로고
    • Relation between second and third geometricarithmetic indices of trees
    • Furtula B., Gutman I. Relation between second and third geometricarithmetic indices of trees. J. Chemom. 2011, 25:87-91.
    • (2011) J. Chemom. , vol.25 , pp. 87-91
    • Furtula, B.1    Gutman, I.2
  • 13
    • 33746217562 scopus 로고    scopus 로고
    • Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR)
    • Ivanciuc T., Ivanciuc O., Klein D.J. Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR). Mol. Divers. 2006, 10:133-145.
    • (2006) Mol. Divers. , vol.10 , pp. 133-145
    • Ivanciuc, T.1    Ivanciuc, O.2    Klein, D.J.3
  • 14
    • 77956425677 scopus 로고    scopus 로고
    • Nano meets bio at the interface
    • Leszczynski J. Nano meets bio at the interface. Nat. Nanotechnol. 2010, 5:633-634.
    • (2010) Nat. Nanotechnol. , vol.5 , pp. 633-634
    • Leszczynski, J.1
  • 15
    • 84878041827 scopus 로고    scopus 로고
    • Nano-SAR development for bioactivity of nanoparticles with considerations of decision boundaries
    • Liu R., Rallo R., Weissleder R., Tassa C., Shaw S., Cohen Y. Nano-SAR development for bioactivity of nanoparticles with considerations of decision boundaries. Small 2013, 9:1842-1852.
    • (2013) Small , vol.9 , pp. 1842-1852
    • Liu, R.1    Rallo, R.2    Weissleder, R.3    Tassa, C.4    Shaw, S.5    Cohen, Y.6
  • 16
    • 84874761183 scopus 로고    scopus 로고
    • Enalos KNIME nodes: exploring corrosion inhibition of steel in acidic medium
    • Melagraki G., Afantitis A. Enalos KNIME nodes: exploring corrosion inhibition of steel in acidic medium. Chemom. Intell. Lab. Syst. 2013, 123:9-14.
    • (2013) Chemom. Intell. Lab. Syst. , vol.123 , pp. 9-14
    • Melagraki, G.1    Afantitis, A.2
  • 17
    • 78649543896 scopus 로고    scopus 로고
    • Exploring quantitative structure-activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants
    • Mitra I., Saha A., Roy K. Exploring quantitative structure-activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants. Mol. Simul. 2010, 13:1067-1079.
    • (2010) Mol. Simul. , vol.13 , pp. 1067-1079
    • Mitra, I.1    Saha, A.2    Roy, K.3
  • 18
    • 84909973971 scopus 로고    scopus 로고
    • Guidance Document on the Validation of (Quantitative) Structure-Activity Relationships (Q)SARs] Models, ENV / JM / MONO (2007) 2.
    • OECD, 2007. Guidance Document on the Validation of (Quantitative) Structure-Activity Relationships (Q)SARs] Models, ENV / JM / MONO (2007) 2. http://www.oecd.org/dataoecd/55/35/38130292.pdf.
    • (2007)
  • 19
    • 80055096902 scopus 로고    scopus 로고
    • Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection
    • Ojha P.K., Roy K. Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection. Chemom. Intell. Lab. Syst. 2011, 109:146-161.
    • (2011) Chemom. Intell. Lab. Syst. , vol.109 , pp. 146-161
    • Ojha, P.K.1    Roy, K.2
  • 20
    • 84890823294 scopus 로고    scopus 로고
    • Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles
    • Pathakoti K., Huang M.-J., Watts J.D., He X., Huey-Min Hwang H.-M. Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles. J. Photochem. Photobiol. A 2014, 130:234-240.
    • (2014) J. Photochem. Photobiol. A , vol.130 , pp. 234-240
    • Pathakoti, K.1    Huang, M.-J.2    Watts, J.D.3    He, X.4    Huey-Min Hwang, H.-M.5
  • 21
    • 80051588636 scopus 로고    scopus 로고
    • Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors
    • Petrova T., Rasulev B.F., Toropov A.A., Leszczynska D., Leszczynski J. Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors. J. Nanopart. Res. 2011, 13:3235-3247.
    • (2011) J. Nanopart. Res. , vol.13 , pp. 3235-3247
    • Petrova, T.1    Rasulev, B.F.2    Toropov, A.A.3    Leszczynska, D.4    Leszczynski, J.5
  • 22
    • 0026073222 scopus 로고
    • Novel graph theoretical approach to heteroatoms in quantitative structure-activity relationships
    • Randic M. Novel graph theoretical approach to heteroatoms in quantitative structure-activity relationships. Chemom. Intell. Lab 1991, 10:213-227.
    • (1991) Chemom. Intell. Lab , vol.10 , pp. 213-227
    • Randic, M.1
  • 23
    • 44649190610 scopus 로고    scopus 로고
    • Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods
    • Tetko I.V., Jaroszewicz I., Platts J.A., Kuduk-Jaworska J. Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods. J. Inorg. Biochem. 2008, 102:1224-1237.
    • (2008) J. Inorg. Biochem. , vol.102 , pp. 1224-1237
    • Tetko, I.V.1    Jaroszewicz, I.2    Platts, J.A.3    Kuduk-Jaworska, J.4
  • 24
    • 34548437988 scopus 로고    scopus 로고
    • Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes
    • Toropov A.A., Leszczynska D., Leszczynski J. Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes. Mater. Lett. 2007, 61:4777-4780.
    • (2007) Mater. Lett. , vol.61 , pp. 4777-4780
    • Toropov, A.A.1    Leszczynska, D.2    Leszczynski, J.3
  • 25
    • 76149114231 scopus 로고    scopus 로고
    • SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1PR inhibitors by means of balance of correlations
    • Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1PR inhibitors by means of balance of correlations. J. Comput. Chem. 2010, 31:381-392.
    • (2010) J. Comput. Chem. , vol.31 , pp. 381-392
    • Toropov, A.A.1    Toropova, A.P.2    Benfenati, E.3    Leszczynska, D.4    Leszczynski, J.5
  • 26
    • 77649178981 scopus 로고    scopus 로고
    • InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1PR inhibitors by correlation balance
    • Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1PR inhibitors by correlation balance. Eur. J. Med. Chem. 2010, 45:1387-1394.
    • (2010) Eur. J. Med. Chem. , vol.45 , pp. 1387-1394
    • Toropov, A.A.1    Toropova, A.P.2    Benfenati, E.3    Leszczynska, D.4    Leszczynski, J.5
  • 27
    • 84865704741 scopus 로고    scopus 로고
    • Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli
    • Toropov A.A., Toropova A.P., Benfenati E., Gini G., Puzyn T., Leszczynska D., Leszczynski J. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. Chemosphere 2012, 89:1098-1102.
    • (2012) Chemosphere , vol.89 , pp. 1098-1102
    • Toropov, A.A.1    Toropova, A.P.2    Benfenati, E.3    Gini, G.4    Puzyn, T.5    Leszczynska, D.6    Leszczynski, J.7
  • 30
    • 84900581022 scopus 로고    scopus 로고
    • Optimal descriptor as a translator of eclectic data into endpoint prediction: mutagenicity of fullerene as a mathematical function of conditions
    • 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.
    • (2014) Chemosphere , vol.104 , pp. 262-264
    • Toropov, A.A.1    Toropova, A.P.2
  • 31
  • 32
    • 79959742537 scopus 로고    scopus 로고
    • CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats
    • Toropova A.P., Toropov A.A., Benfenati E., Gini G., Leszczynska D., Leszczynski J. CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. J. Comput. Chem. 2011, 32:2727-2733.
    • (2011) J. Comput. Chem. , vol.32 , pp. 2727-2733
    • Toropova, A.P.1    Toropov, A.A.2    Benfenati, E.3    Gini, G.4    Leszczynska, D.5    Leszczynski, J.6
  • 33
    • 84872017263 scopus 로고    scopus 로고
    • QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES
    • 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. Struct. Chem. 2012, 23:1873-1878.
    • (2012) Struct. Chem. , vol.23 , pp. 1873-1878
    • Toropova, A.P.1    Toropov, A.A.2    Rasulev, B.F.3    Benfenati, E.4    Gini, G.5    Leszczynska, D.6    Leszczynski, J.7
  • 35
    • 84883786578 scopus 로고    scopus 로고
    • Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems
    • Toropova A.P., Toropov A.A., Puzyn T., Benfenati E., Leszczynska D., Leszczynski J. 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.
    • (2013) J. Math. Chem. , vol.51 , pp. 2230-2237
    • Toropova, A.P.1    Toropov, A.A.2    Puzyn, T.3    Benfenati, E.4    Leszczynska, D.5    Leszczynski, J.6
  • 37
    • 84887307233 scopus 로고    scopus 로고
    • CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method
    • Toropova A.P., Toropov A.A. CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method. Eur. J. Pharm. Sci. 2014, 52:21-25.
    • (2014) Eur. J. Pharm. Sci. , vol.52 , pp. 21-25
    • Toropova, A.P.1    Toropov, A.A.2
  • 38
    • 84872580195 scopus 로고    scopus 로고
    • SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL
    • 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.
    • (2013) Eur. J. Pharm. Sci. , vol.48 , pp. 532-541
    • Veselinović, A.M.1    Milosavljević, J.B.2    Toropov, A.A.3    Nikolić, G.M.4
  • 39
    • 84873716367 scopus 로고    scopus 로고
    • SMILES-Based QSAR models for the calcium channel-antagonistic effect of 1.4-dihydropyridines
    • 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. Arch. Pharm. 2013, 346:134-139.
    • (2013) Arch. Pharm. , vol.346 , pp. 134-139
    • Veselinović, A.M.1    Milosavljević, J.B.2    Toropov, A.A.3    Nikolić, G.M.4
  • 40
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • Weininger D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28:31-36.
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 31-36
    • Weininger, D.1
  • 41
    • 0024664539 scopus 로고
    • SMILES. 2. Algorithm for generation of unique SMILES notation
    • Weininger D., Weininger A., Weininger J.L. SMILES. 2. Algorithm for generation of unique SMILES notation. J. Chem. Inf. Comput. Sci. 1989, 29(1989):97-101.
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , Issue.1989 , pp. 97-101
    • Weininger, D.1    Weininger, A.2    Weininger, J.L.3
  • 42
    • 0000144425 scopus 로고
    • Smiles. 3. Depict. Graphical depiction of chemical structures
    • Weininger D. Smiles. 3. Depict. Graphical depiction of chemical structures. J. Chem. Inf. Comput. Sci. 1990, 30:237-243.
    • (1990) J. Chem. Inf. Comput. Sci. , vol.30 , pp. 237-243
    • Weininger, D.1


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