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SAR and QSAR in Environmental Research Volume 19, 2008 - Issue 3-4
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Original Articles

Estimation of bioconcentration factors using molecular electro-topological state and flexibility

Y. Wang Key Lab of Mariculture and Biotechnology, Ministry of Agriculture, Dalian Fisheries University, China
,
Y. Li School of Chemical Engineering, Dalian University of Technology, China
,
J. Ding Key Lab of Mariculture and Biotechnology, Ministry of Agriculture, Dalian Fisheries University, China
,
Z. Jiang Key Lab of Mariculture and Biotechnology, Ministry of Agriculture, Dalian Fisheries University, China
&
Y. Chang Key Lab of Mariculture and Biotechnology, Ministry of Agriculture, Dalian Fisheries University, ChinaCorrespondence[email protected]
Pages 375-395 | Received 06 Oct 2007, Accepted 03 Mar 2008, Published online: 04 Dec 2010

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Fang-Fang Wang, Wei Yang, Yong-Hui Shi, Xiang-Rong Cheng & Guo-Wei Le. (2016) Structure-based approach for the study of thyroid hormone receptor binding affinity and subtype selectivity. Journal of Biomolecular Structure and Dynamics 34:10, pages 2251-2267.
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S. Dimitrov, N. Dimitrova, D. Georgieva, K. Vasilev, T. Hatfield, J. Straka & O. Mekenyan. (2012) Simulation of chemical metabolism for fate and hazard assessment. III. New developments of the bioconcentration factor base-line model. SAR and QSAR in Environmental Research 23:1-2, pages 17-36.
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G. Piir, S. Sild, A. Roncaglioni, E. Benfenati & U. Maran. (2010) QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR and QSAR in Environmental Research 21:7-8, pages 711-729.
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M.H. Fatemi, M.H. Abraham & M. Haghdadi. (2009) Prediction of biomagnification factors for some organochlorine compounds using linear free energy relationship parameters and artificial neural networks. SAR and QSAR in Environmental Research 20:5-6, pages 453-465.
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Fangfang Wang, Xiaojun Hu & Bo Zhou. (2019) Structural characterization of plasmodial aminopeptidase: a combined molecular docking and QSAR-based in silico approaches. Molecular Diversity 23:4, pages 965-984.
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Wenliang Jiang, Qinghua Chen, Bo Zhou & Fangfang Wang. (2019) In silico prediction of estrogen receptor subtype binding affinity and selectivity using 3D-QSAR and molecular docking. Medicinal Chemistry Research 28:11, pages 1974-1994.
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Thomas H. Miller, Matteo D. Gallidabino, James I. MacRae, Stewart F. Owen, Nicolas R. Bury & Leon P. Barron. (2019) Prediction of bioconcentration factors in fish and invertebrates using machine learning. Science of The Total Environment 648, pages 80-89.
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Fangfang Wang, Yonghui Shi & Guowei Le. (2016) Statistical methods and molecular docking for the prediction of thyroid hormone receptor subtype binding affinity and selectivity. Structural Chemistry 28:3, pages 833-847.
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Fang-Fang Wang, Wei Yang, Yong-Hui Shi & Guo-Wei Le. (2015) Molecular determinants of thyroid hormone receptor selectivity in a series of phosphonic acid derivatives: 3D-QSAR analysis and molecular docking. Chemico-Biological Interactions 240, pages 324-335.
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Fangfang Wang, Wei Yang, Yonghui Shi & Guowei Le. (2015) Structural analysis of selective agonists of thyroid hormone receptor ? using 3D-QSAR and molecular docking. Journal of the Taiwan Institute of Chemical Engineers 49, pages 1-18.
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Danielle NewbyAlex A. FreitasTaravat Ghafourian. (2013) Coping with Unbalanced Class Data Sets in Oral Absorption Models. Journal of Chemical Information and Modeling 53:2, pages 461-474.
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Shandong Cao. (2012) QSAR, molecular docking studies of thiophene and imidazopyridine derivatives as polo-like kinase 1 inhibitors. Journal of Molecular Structure 1020, pages 167-176.
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Eduardo Borges de Melo. (2012) A new quantitative structure?property relationship model to predict bioconcentration factors of polychlorinated biphenyls (PCBs) in fishes using E-state index and topological descriptors. Ecotoxicology and Environmental Safety 75, pages 213-222.
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Fangfang Wang, Zhi Ma, Yan Li, Shanna Zhu, Zhengtao Xiao, Hong Zhang & Yonghua Wang. (2011) Development of in silico models for pyrazoles and pyrimidine derivatives as cyclin-dependent kinase 2 inhibitors. Journal of Molecular Graphics and Modelling 30, pages 67-81.
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A.A. Keller & H.M. Coleman. 2011. Treatise on Estuarine and Coastal Science. Treatise on Estuarine and Coastal Science 43 70 .
Omar DeebPadmakar V. KhadikarMohammad Goodarzi. (2010) QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds. Environmental Health Insights 4, pages EHI.S5168.
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Gaoxue Wang, Yan Li, Xiaolin Liu & Yonghua Wang. (2009) Understanding the Aquatic Toxicity of Pesticide: Structure-Activity Relationship and Molecular Descriptors to Distinguish the Ratings of Toxicity. QSAR & Combinatorial Science 28:11-12, pages 1418-1431.
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Hong Qin, JingWen Chen, Ying Wang, Bin Wang, XueHua Li, Fei Li & YaNan Wang. (2009) Development and assessment of quantitative structure-activity relationship models for bioconcentration factors of organic pollutants. Chinese Science Bulletin 54:4, pages 628-634.
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