SAR and QSAR in Environmental Research, Volume 26, Issue 7-9 (2015)

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SAR and QSAR in Environmental Research, Volume 26, Issue 7-9 (2015)

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8th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2015) - Part 1. Guest Editor: A. Geronikaki

Articles

Article
On the history of the connectivity index: from the connectivity index to the exact solution of the protein alignment problem
M. Randić
Pages: 523-555
Published online: 04 Sep 2015
AbstractforOn the history of the connectivity index: from the connectivity index to the exact solution of the protein alignment problem | Full Text | References | PDF (827 KB)
  • 131 Views
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Article
Prediction of enzyme inhibition and mode of inhibitory action based on calculation of distances between hydrogen bond donor/acceptor groups of the molecule and docking analysis: An application on the discovery of novel effective PTP1B inhibitors
P. Eleftheriou, A. Petrou, A. Geronikaki, K. Liaras, S. Dirnali & M. Anna
Pages: 557-576
Published online: 21 Aug 2015
AbstractforPrediction of enzyme inhibition and mode of inhibitory action based on calculation of distances between hydrogen bond donor/acceptor groups of the molecule and docking analysis: An application on the discovery of novel effective PTP1B inhibitors | Full Text | References | PDF (645.9 KB)
  • 279 Views
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Article
Development of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontology
J.C. Thibault, D.R. Roe, K. Eilbeck, T.E. Cheatham III & J.C. Facelli
Pages: 577-593
Published online: 21 Sep 2015
AbstractforDevelopment of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontology | Full Text | References | PDF (854.9 KB)
  • 383 Views
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Article
Virtual screening of chemical compounds active against breast cancer cell lines based on cell cycle modelling, prediction of cytotoxicity and interaction with targets
V. Konova, A. Lagunin, P. Pogodin, E. Kolotova, A. Shtil & V. Poroikov
Pages: 595-604
Published online: 11 Sep 2015
AbstractforVirtual screening of chemical compounds active against breast cancer cell lines based on cell cycle modelling, prediction of cytotoxicity and interaction with targets | Full Text | References | PDF (479 KB) | Supplemental
  • 249 Views
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Article
Integrating QSAR and read-across for environmental assessment
E. Benfenati, A. Roncaglioni, M.I. Petoumenou, C.I. Cappelli & G. Gini
Pages: 605-618
Published online: 11 Sep 2015
AbstractforIntegrating QSAR and read-across for environmental assessment | Full Text | References | PDF (522 KB)
  • 398 Views
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Article
A quantitative approach to polar organic reactivity
H. Mayr & A.R. Ofial
Pages: 619-646
Published online: 28 Aug 2015
AbstractforA quantitative approach to polar organic reactivity | Full Text | References | PDF (2 MB)
  • 432 Views
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Article
Linear and non-linear modelling of the cytotoxicity of TiO2 and ZnO nanoparticles by empirical descriptors
E. Papa, J.P. Doucet & A. Doucet-Panaye
Pages: 647-665
Published online: 02 Sep 2015
AbstractforLinear and non-linear modelling of the cytotoxicity of TiO2 and ZnO nanoparticles by empirical descriptors | Full Text | References | PDF (296.4 KB) | Supplemental
  • 249 Views
  • 28 CrossRef citations
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Article
Prediction of mutagenicity and carcinogenicity using in silico modelling: A case study of polychlorinated biphenyls
M. Vračko & S. Bobst
Pages: 667-682
Published online: 02 Sep 2015
AbstractforPrediction of mutagenicity and carcinogenicity using in silico modelling: A case study of polychlorinated biphenyls | Full Text | References | PDF (238.3 KB)
  • 163 Views
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Article
Consistency of QSAR models: Correct split of training and test sets, ranking of models and performance parameters
A. Rácz, D. Bajusz & K. Héberger
Pages: 683-700
Published online: 05 Oct 2015
AbstractforConsistency of QSAR models: Correct split of training and test sets, ranking of models and performance parameters | Full Text | References | PDF (791.9 KB) | Supplemental
  • 648 Views
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Article
Quantitative structure–permeability relationships at various pH values for acidic and basic drugs and drug-like compounds
M. Oja & U. Maran
Pages: 701-719
Published online: 18 Sep 2015
AbstractforQuantitative structure–permeability relationships at various pH values for acidic and basic drugs and drug-like compounds | Full Text | References | PDF (1.5 MB) | Supplemental
  • 871 Views
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Article
QSAR models for antioxidant activity of new coumarin derivatives
P. Erzincan, M.T. Saçan, B. Yüce-Dursun, Ö. Danış, S. Demir, S.S. Erdem & A. Ogan
Pages: 721-737
Published online: 16 Oct 2015
AbstractforQSAR models for antioxidant activity of new coumarin derivatives | Full Text | References | PDF (315.1 KB) | Supplemental
  • 440 Views
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Article
Molecular modelling studies on 2-substituted octahydropyrazinopyridoindoles for histamine H2 receptor antagonism
M. Saxena, S.S. Bhunia & A.K. Saxena
Pages: 739-755
Published online: 13 Oct 2015
AbstractforMolecular modelling studies on 2-substituted octahydropyrazinopyridoindoles for histamine H2 receptor antagonism | Full Text | References | PDF (902 KB) | Supplemental
  • 204 Views
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Article
Modelling inhibition of avian aromatase by azole pesticides
A.K. Saxena, J. Devillers, S.S. Bhunia & E. Bro
Pages: 757-782
Published online: 04 Nov 2015
AbstractforModelling inhibition of avian aromatase by azole pesticides | Full Text | References | PDF (1.5 MB) | Supplemental
  • 1675 Views
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