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Mathematical approaches to environmental chemistry

Quantitative structure–activity relationship models for bee toxicity

ORCID Icon, ORCID Icon, &
Pages 1117-1128 | Received 04 May 2016, Accepted 23 Sep 2016, Published online: 17 Oct 2016

References

  • Ghaedi, A. 2015. “Predicting the Cytotoxicity of Ionic Liquids Using QSAR Model Based on SMILES Optimal Descriptors. ” Journal of Molecular Liquids 208 (8): 269–279. doi:10.1016/j.molliq.2015.04.049.
  • Gobbi, M., M. Beeg, M.A. Toropova, A.A. Toropov, and M. Salmona. 2016. “Monte Carlo Method for Predicting of Cardiac Toxicity: hERG Blocker Compounds.” Toxicology Letters 250: 42–46. http://dx.doi.org/10.1016/j.toxlet.2016.04.010
  • Islam, M.A., and T.S. Pillay. 2016. “Simplified Molecular Input Line Entry System-Based Descriptors in QSAR Modeling for HIV-Protease Inhibitors.” Chemometrics and Intelligent Laboratory System 153: 67–74. doi:10.1016/j.chemolab.2016.02.008.
  • Kar, S., and K. Roy. 2013. “First Report on Predictive Chemometric Modeling, 3D-Toxicophore Mapping And in Silico Screening of in Vitro Basal Cytotoxicity of Diverse Organic Chemicals.” Toxicology in Vitro 27 (2): 597–608. doi:10.1016/j.tiv.2012.10.015.
  • Marrero-Ponce, Y., R.M. Marrero, F. Torrens, Y. Martinez, M.G. Bernal, V.R. Zaldivar, E.A. Castro, and R.G. Abalo. 2006. “Non-Stochastic and Stochastic Linear Indices of the Molecular Pseudograph's Atom-Adjacency Matrix: A Novel Approach for Computational In Silico Screening and "Rational" Selection of New Lead Antibacterial Agents.” Journal of Molecular Modelling 12 (3): 255–271. doi:10.1007/s00894-005-0024-8.
  • OECD (Organization for Economic Co-operation and Development) 2007. Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship [(Q)SAR] Models No. 69. Paris: Environment Directorate. http://www.oecd.org/chemicalsafety/risk-assessment/guidancedocumentsandreportsrelatedtoqsars.htm
  • Toropov, A.A., and E. Benfenati. 2007. “SMILES as an Alternative to the Graph in QSAR Modelling of Bee Toxicity.” Computational Biology and Chemistry 31: 57–60. doi:10.1016/j.compbiolchem.2007.01.003.
  • Toropov, A.A., and E. Benfenati. 2008. “Additive SMILES-Based Optimal Descriptors in QSAR Modelling Bee Toxicity: Using Rare SMILES Attributes to Define the Applicability Domain.” Bioorganic & Medicinal Chemistry 16: 4801–4809. doi:10.1016/j.bmc.2008.03.048.
  • Toropov, A.A., B.F. Rasulev, and J. Leszczynski. 2008. “QSAR Modeling of Acute Toxicity by Balance of Correlations.” Bioorganic & Medicinal Chemistry 16 (11): 5999–6008. doi:10.1016/j.bmc.2008.04.055.
  • Toropov, A.A., A.P. Toropova, E. Benfenati, and A. Manganaro. 2009. “QSAR Modelling of Carcinogenicity by Balance of Correlations.” Molecular Diversity 13 (3):367–373. doi:10.1007/s11030-009-9113-4.
  • Toropov, A.A., A.P. Toropova, and E. Benfenati. 2010. “QSAR-Modeling of Toxicity of Organometallic Compounds By Means of the Balance of Correlations for InChI-Based Optimal Descriptors.” Molecular Diversity 14 (1):183–192. doi:10.1007/s11030-009-9156-6.
  • Toropova, A.P., A.A. Toropov, E. Benfenati, G. Gini, D. Leszczynska, and J. Leszczynski. 2011. “CORAL: Quantitative Structure–Activity Relationship Models for Estimating Toxicity of Organic Compounds in Rats.” Journal of Computational Chemistry 32: 2727–2733. doi:10.1002/jcc.21848.
  • Toropova, A.P., A.A. Toropov, S.E. Martyanov, E. Benfenati, G. Gini, D. Leszczynska, and J. Leszczynski. 2012. “CORAL: QSAR Modeling of Toxicity of Organic Chemicals Towards Daphnia Magna.” Chemometrics and Intelligent Laboratory Systems 110 (1): 177–181. doi:10.1016/j.chemolab.2011.10.005.
  • Toropov, A.A., A.P. Toropova, T. Puzyn, E. Benfenati, G. Gini, D. Leszczynska, and J. Leszczynski. 2013. “QSAR as a Random Event: Modeling of Nanoparticles Uptake in PaCa2 Cancer Cells.” Chemosphere 92: 31–37. doi:10.1016/j.chemosphere.2013.03.012.
  • Toropova, A.P., A.A. Toropov, E. Benfenati, D. Leszczynska, and J. Leszczynski. 2015. “QSAR Model as a Random Event: A Case of Rat Toxicity.” Bioorganic & Medicinal Chemistry 23 (6): 1223–1230. doi:10.1016/j.bmc.2015.01.055.
  • Toropova, A.P., A.A. Toropov, J.B. Veselinović, and A.M. Veselinović. 2015. “QSAR as a Random Event: A Case of NOAEL.” Environmental Sciences and Pollutions Research International 22 (11): 8264–8271. doi:10.1007/s11356-014-3977-2.
  • Veselinović, A.M., J.B. Milosavljević, A.A. Toropov, and G.M. Nikolić. 2013. “SMILES-Based QSAR Model for Arylpiperazines as High-Affinity 5-HT1A Receptor Ligands Using CORAL” European Journal of Pharmaceutic Sciences 48 (3): 532–541. doi:10.1016/j.ejps.2012.12.021.
  • Veselinović, J.B., G.M. Nikolić, N.V. Trutić, J.V. Živković, and A.M. Veselinović. 2015. “Monte Carlo QSAR Models for Predicting Organophosphate Inhibition of Acetylcholinesterase.” SAR and QSAR in Environmental Research 26 (6): 449–460. doi:10.1080/1062936X.2015.1049665.
  • Weininger, D. 1988. “SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules.” Journal of Chemical Information and Computer Sciences 28 (1): 31–36. doi:10.1021/ci00057a005.
  • Weininger, D., A. Weininger, and J.L. Weininger. 1989. “SMILES. 2. Algorithm for Generation of Unique SMILES Notation.” Journal of Chemical Information and Computer Sciences 29 (2): 97–101. doi:10.1021/ci00062a008.
  • Weininger, D. 1990. “Smiles. 3. Depict. Graphical Depiction of Chemical Structures.” Journal of Chemical Information and Computer Sciences 30 (3): 237–243. doi:10.1021/ci00067a005.

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