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1
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77957846131
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Chemometric modeling of free radical scavenging activity of flavone derivatives
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Mitra I., Saha A., Roy K. Chemometric modeling of free radical scavenging activity of flavone derivatives. Europena Journal of Medicinal Chemistry 2010, 45:5071-5079.
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(2010)
Europena Journal of Medicinal Chemistry
, vol.45
, pp. 5071-5079
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Mitra, I.1
Saha, A.2
Roy, K.3
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2
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77956191329
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Chemometric modeling, docking and in silico design of triazolopyrimidine-based dihydroorotate dehydrogenase inhibitors as antimalarials
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Ojha P.K., Roy K. Chemometric modeling, docking and in silico design of triazolopyrimidine-based dihydroorotate dehydrogenase inhibitors as antimalarials. Europena Journal of Medicinal Chemistry 2010, 45:4645-4656.
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(2010)
Europena Journal of Medicinal Chemistry
, vol.45
, pp. 4645-4656
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Ojha, P.K.1
Roy, K.2
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3
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68349126938
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Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
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Melagraki G., Afantitis A., Sarimveis H., Koutentis P.A., Kollias G., Igglessi-Markopoulou O. Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors. Molecular Diversity 2009, 13:301-311.
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(2009)
Molecular Diversity
, vol.13
, pp. 301-311
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Melagraki, G.1
Afantitis, A.2
Sarimveis, H.3
Koutentis, P.A.4
Kollias, G.5
Igglessi-Markopoulou, O.6
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4
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79151478389
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Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
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Afantitis A., Melagraki G., Koutentis P.A., Sarimveis H., Kollias G. Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks. Europena Journal of Medicinal Chemistry 2011, 46:497-508.
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(2011)
Europena Journal of Medicinal Chemistry
, vol.46
, pp. 497-508
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Afantitis, A.1
Melagraki, G.2
Koutentis, P.A.3
Sarimveis, H.4
Kollias, G.5
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5
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80053909411
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A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases
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García J., Duchowicz P.R., Rozas M.F., Caram J.A., Mirífico M.V., Fernández F.M., Castro E.A. A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases. Journal of Molecular Graphics & Modelling 2011, 31:10-19.
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(2011)
Journal of Molecular Graphics & Modelling
, vol.31
, pp. 10-19
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García, J.1
Duchowicz, P.R.2
Rozas, M.F.3
Caram, J.A.4
Mirífico, M.V.5
Fernández, F.M.6
Castro, E.A.7
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6
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84055200116
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QSAR Study and molecular design of open-chain enaminones as anticonvulsant agents
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Garro Martinez J.C., Duchowicz P.R., Estrada M.R., Zamarbide G.N., Castro E.A. QSAR Study and molecular design of open-chain enaminones as anticonvulsant agents. International Journal of Molecular Sciences 2011, 12:9354-9368.
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(2011)
International Journal of Molecular Sciences
, vol.12
, pp. 9354-9368
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Garro Martinez, J.C.1
Duchowicz, P.R.2
Estrada, M.R.3
Zamarbide, G.N.4
Castro, E.A.5
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7
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83655184806
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QSAR on aryl-piperazine derivatives with activity on malaria
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Ibezim E., Duchowicz P.R., Ortiz E.V., Castro E.A. QSAR on aryl-piperazine derivatives with activity on malaria. Chemometrics and Intelligent Laboratory Systems 2012, 110:81-88.
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(2012)
Chemometrics and Intelligent Laboratory Systems
, vol.110
, pp. 81-88
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Ibezim, E.1
Duchowicz, P.R.2
Ortiz, E.V.3
Castro, E.A.4
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9
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84861172684
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2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology
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2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology. Mini-Review in Medicinal Chemistry 2012, 12:491-504.
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(2012)
Mini-Review in Medicinal Chemistry
, vol.12
, pp. 491-504
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Roy, K.1
Mitra, I.2
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10
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79952706393
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QSAR modelling toxicity toward rats of inorganic substances by means of CORAL
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Toropova A.P., Toropov A.A., Benfenati E., Gini G. QSAR modelling toxicity toward rats of inorganic substances by means of CORAL. Central European Journal of Chemistry 2011, 9:75-85.
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(2011)
Central European Journal of Chemistry
, vol.9
, pp. 75-85
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Toropova, A.P.1
Toropov, A.A.2
Benfenati, E.3
Gini, G.4
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11
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33846231369
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Computer-based QSARs for predicting mixture toxicity of benzene and its derivatives
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Zhang L., Zhou P., Yang F., Wang Z. Computer-based QSARs for predicting mixture toxicity of benzene and its derivatives. Chemosphere 2007, 67:396-401.
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(2007)
Chemosphere
, vol.67
, pp. 396-401
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Zhang, L.1
Zhou, P.2
Yang, F.3
Wang, Z.4
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14
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33845504427
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Recommended vapor-liquid equilibrium data. Part 4. Binary alkanol-alkene/alkyne systems
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Góral M., Bok A., Kasprzycka-Gutman T., Oracz P. Recommended vapor-liquid equilibrium data. Part 4. Binary alkanol-alkene/alkyne systems. Journal of Physical and Chemical Reference Data 2006, 35:1577-1596.
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(2006)
Journal of Physical and Chemical Reference Data
, vol.35
, pp. 1577-1596
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Góral, M.1
Bok, A.2
Kasprzycka-Gutman, T.3
Oracz, P.4
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15
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79952655871
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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
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Toropova A.P., Toropov A.A., Gonella Diaza R., Benfenati E., Gini G. 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. Central European Journal of Chemistry 2011, 9:165-174.
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(2011)
Central European Journal of Chemistry
, vol.9
, pp. 165-174
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Toropova, A.P.1
Toropov, A.A.2
Gonella Diaza, R.3
Benfenati, E.4
Gini, G.5
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16
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79951960171
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Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: an unexpected good prediction based on a model that seems untrustworthy
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Toropova A.P., Toropov A.A., Benfenati E., Gini G. Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: an unexpected good prediction based on a model that seems untrustworthy. Chemometrics and Intelligent Laboratory Systems 2011, 105:215-219.
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(2011)
Chemometrics and Intelligent Laboratory Systems
, vol.105
, pp. 215-219
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Toropova, A.P.1
Toropov, A.A.2
Benfenati, E.3
Gini, G.4
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17
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79952280908
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CORAL: building up the model for bioconcentration factor and defining it's applicability domain
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Toropov A.A., Toropova A.P., Lombardo A., Roncaglioni A., Benfenati E., Gini G. CORAL: building up the model for bioconcentration factor and defining it's applicability domain. European Journal of Medicinal Chemistry 2011, 46:1400-1403.
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(2011)
European Journal of Medicinal Chemistry
, vol.46
, pp. 1400-1403
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Toropov, A.A.1
Toropova, A.P.2
Lombardo, A.3
Roncaglioni, A.4
Benfenati, E.5
Gini, G.6
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18
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78650173219
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QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations
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Toropov A.A., Toropova A.P., Benfenati E. QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations. Molecular Diversity 2010, 14:821-827.
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(2010)
Molecular Diversity
, vol.14
, pp. 821-827
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Toropov, A.A.1
Toropova, A.P.2
Benfenati, E.3
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19
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84868450106
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http://www.insilico.eu/coral.
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20
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84868501388
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http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html.
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22
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32244446760
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Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals
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Toropov A.A., Toropova A.P., Gutman I. Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals. Croatica Chemica Acta 2005, 78:503-509.
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(2005)
Croatica Chemica Acta
, vol.78
, pp. 503-509
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Toropov, A.A.1
Toropova, A.P.2
Gutman, I.3
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23
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77952957906
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QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors
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Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors. Journal of Mathematical Chemistry 2010, 47:647-666.
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(2010)
Journal of Mathematical Chemistry
, vol.47
, pp. 647-666
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Toropov, A.A.1
Toropova, A.P.2
Benfenati, E.3
Leszczynska, D.4
Leszczynski, J.5
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24
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70350155717
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Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents
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Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents. Journal of Mathematical Chemistry 2009, 46:1232-1251.
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(2009)
Journal of Mathematical Chemistry
, vol.46
, pp. 1232-1251
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Toropov, A.A.1
Toropova, A.P.2
Benfenati, E.3
Leszczynska, D.4
Leszczynski, J.5
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25
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72949097826
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Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances
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Toropov A.A., Toropova A.P., Benfenati E., Leszczynska D., Leszczynski J. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances. Journal of Mathematical Chemistry 2009, 47:355-369.
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(2009)
Journal of Mathematical Chemistry
, vol.47
, pp. 355-369
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Toropov, A.A.1
Toropova, A.P.2
Benfenati, E.3
Leszczynska, D.4
Leszczynski, J.5
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26
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43549096626
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Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
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Toropov A.A., Rasulev B.F., Leszczynska D., Leszczynski J. Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents. Chemical Physics Letters 2008, 457:332-336.
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(2008)
Chemical Physics Letters
, vol.457
, pp. 332-336
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Toropov, A.A.1
Rasulev, B.F.2
Leszczynska, D.3
Leszczynski, J.4
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27
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84857514268
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Comparative studies on some metrics for external validation of QSPR models
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Roy K., Mitra I., Kar S., Ojha P.K., Das R.N., Kabir H. Comparative studies on some metrics for external validation of QSPR models. Journal of Chemical Information and Modeling 2012, 52:396-408.
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(2012)
Journal of Chemical Information and Modeling
, vol.52
, pp. 396-408
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Roy, K.1
Mitra, I.2
Kar, S.3
Ojha, P.K.4
Das, R.N.5
Kabir, H.6
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28
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79955650139
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Further exploring rm 2 metrics for validation of QSPR models
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Ojha P.K., Mitra I., Das R.N., Roy K. Further exploring rm 2 metrics for validation of QSPR models. Chemometrics and Intelligent Laboratory Systems 2011, 107:194-205.
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(2011)
Chemometrics and Intelligent Laboratory Systems
, vol.107
, pp. 194-205
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Ojha, P.K.1
Mitra, I.2
Das, R.N.3
Roy, K.4
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29
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84868470456
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http://203.200.173.43:8080/rmsquare/.
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30
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80055096902
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Comparative QSARs for antimalarial endochins: importance of descriptor-thinning and noise reduction prior to feature selection
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Ojha P.K., Roy K. Comparative QSARs for antimalarial endochins: importance of descriptor-thinning and noise reduction prior to feature selection. Chemometrics and Intelligent Laboratory Systems 2011, 109:146-161.
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(2011)
Chemometrics and Intelligent Laboratory Systems
, vol.109
, pp. 146-161
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Ojha, P.K.1
Roy, K.2
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31
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84856055732
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QSAR models for toxicity of organic substances to Daphnia magna built up by using the CORAL freeware
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Toropova A.P., Toropov A.A., Benfenati E., Gini G. QSAR models for toxicity of organic substances to Daphnia magna built up by using the CORAL freeware. Chemical Biology & Drug Design 2012, 79:332-338.
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(2012)
Chemical Biology & Drug Design
, vol.79
, pp. 332-338
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Toropova, A.P.1
Toropov, A.A.2
Benfenati, E.3
Gini, G.4
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32
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83655163690
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CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna
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Toropova A.P., Toropov A.A., Martyanov S.E., Benfenati E., Gini G., Leszczynska D., Leszczynski J. CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna. Chemometrics and Intelligent Laboratory Systems 2012, 110:177-181.
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(2012)
Chemometrics and Intelligent Laboratory Systems
, vol.110
, pp. 177-181
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Toropova, A.P.1
Toropov, A.A.2
Martyanov, S.E.3
Benfenati, E.4
Gini, G.5
Leszczynska, D.6
Leszczynski, J.7
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