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SAR and QSAR in Environmental Research Volume 21, 2010 - Issue 5-6
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Original Articles

Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow

Y. Wang Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
,
M. Zheng Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
,
J. Xiao Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
,
Y. Lu Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
,
F. Wang Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
,
J. Lu Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
,
X. Luo Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, ChinaCorrespondence[email protected]
,
W. Zhu Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
,
H. Jiang Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China; School of Pharmacy, East China University of Science and Technology, Shanghai, ChinaCorrespondence[email protected]
&
K. Chen Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
 show all
Pages 559-570 | Received 25 Jan 2010, Accepted 05 May 2010, Published online: 04 Sep 2010

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F. Lunghini, G. Marcou, P. Azam, M.H. Enrici, E. Van Miert & A. Varnek. (2020) Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish. SAR and QSAR in Environmental Research 31:9, pages 655-675.
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V. Drgan, Š. Župerl, M. Vračko, F. Como & M. Novič. (2016) Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm. SAR and QSAR in Environmental Research 27:7, pages 501-519.
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X. Wu, Q. Zhang & J. Hu. (2016) QSAR study of the acute toxicity to fathead minnow based on a large dataset. SAR and QSAR in Environmental Research 27:2, pages 147-164.
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M. Cassotti, D. Ballabio, R. Todeschini & V. Consonni. (2015) A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas). SAR and QSAR in Environmental Research 26:3, pages 217-243.
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J.P. Doucet & A. Doucet-Panaye. (2014) Structure–activity relationship study of trifluoromethylketone inhibitors of insect juvenile hormone esterase: Comparison of several classification methods. SAR and QSAR in Environmental Research 25:7, pages 589-616.
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S. Gharaghani, T. Khayamian & M. Ebrahimi. (2013) Molecular dynamics simulation study and molecular docking descriptors in structure-based QSAR on acetylcholinesterase (AChE) inhibitors. SAR and QSAR in Environmental Research 24:9, pages 773-794.
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J.P. Doucet, A. Doucet-Panaye & J. Devillers. (2013) Structure–activity relationship study of trifluoromethylketones: inhibitors of insect juvenile hormone esterase. SAR and QSAR in Environmental Research 24:6, pages 481-499.
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J. Devillers, J.P. Doucet, A. Doucet-Panaye, A. Decourtye & P. Aupinel. (2012) Linear and non-linear QSAR modelling of juvenile hormone esterase inhibitors. SAR and QSAR in Environmental Research 23:3-4, pages 357-369.
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Agnieszka Gajewicz-Skretna, Ayako Furuhama, Hiroshi Yamamoto & Noriyuki Suzuki. (2021) Generating accurate in silico predictions of acute aquatic toxicity for a range of organic chemicals: Towards similarity-based machine learning methods. Chemosphere 280, pages 130681.
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Xingmei Chen, Limin Dang, Hai Yang, Xianwei Huang & Xinliang Yu. (2020) Machine learning-based prediction of toxicity of organic compounds towards fathead minnow. RSC Advances 10:59, pages 36174-36180.
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Yukun Wang & Xuebo Chen. (2020) A joint optimization QSAR model of fathead minnow acute toxicity based on a radial basis function neural network and its consensus modeling. RSC Advances 10:36, pages 21292-21308.
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Michiyoshi Takata, Bin-Le Lin, Mianqiang Xue, Yasuyuki Zushi, Akihiko Terada & Masaaki Hosomi. (2020) Predicting the acute ecotoxicity of chemical substances by machine learning using graph theory. Chemosphere 238, pages 124604.
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Kabiruddin Khan, Supratik Kar, Hans Sanderson, Kunal Roy & Jerzy Leszczynski. (2018) Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors. Molecular Informatics 38:8-9.
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Sergey Sosnin, Dmitry Karlov, Igor V. Tetko & Maxim V. Fedorov. (2018) Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space. Journal of Chemical Information and Modeling 59:3, pages 1062-1072.
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Andrey A. Toropov, Alla P. Toropova, Marco Marzo, Jean Lou Dorne, Nikolaos Georgiadis & Emilio Benfenati. (2017) QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA’s OpenFoodTox database. Environmental Toxicology and Pharmacology 53, pages 158-163.
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Alla P. Toropova, Andrey A. Toropov, Maria Raskova & Ivan Raska. (2016) Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method. Environmental Toxicology and Pharmacology 48, pages 278-285.
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Shangying Chen, Peng Zhang, Xin Liu, Chu Qin, Lin Tao, Cheng Zhang, Sheng Yong Yang, Yu Zong Chen & Wai Keung Chui. (2016) Towards cheminformatics-based estimation of drug therapeutic index: Predicting the protective index of anticonvulsants using a new quantitative structure-index relationship approach. Journal of Molecular Graphics and Modelling 67, pages 102-110.
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Hiromi Baba, Jun-ichi Takahara & Hiroshi Mamitsuka. (2015) In Silico Predictions of Human Skin Permeability using Nonlinear Quantitative Structure–Property Relationship Models. Pharmaceutical Research 32:7, pages 2360-2371.
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Felichesmi Selestini Lyakurwa, Xianhai Yang, Xuehua Li, Xianliang Qiao & Jingwen Chen. (2014) Development of in silico models for predicting LSER molecular parameters and for acute toxicity prediction to fathead minnow (Pimephales promelas). Chemosphere 108, pages 17-25.
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Kunwar P. Singh & Shikha Gupta. (2014) In silico prediction of toxicity of non-congeneric industrial chemicals using ensemble learning based modeling approaches. Toxicology and Applied Pharmacology 275:3, pages 198-212.
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Jianlong Peng, Jing Lu, Qiancheng Shen, Mingyue Zheng, Xiaomin Luo, Weiliang Zhu, Hualiang Jiang & Kaixian Chen. (2014) In silico site of metabolism prediction for human UGT-catalyzed reactions . Bioinformatics 30:3, pages 398-405.
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Felichesmi Lyakurwa, Xianhai Yang, Xuehua Li, Xianliang Qiao & Jingwen Chen. (2014) Development and validation of theoretical linear solvation energy relationship models for toxicity prediction to fathead minnow (pimephales promelas). Chemosphere 96, pages 188-194.
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James Devillers. 2014. In Silico Bees. In Silico Bees 135 152 .
Kunwar P. Singh, Shikha Gupta & Premanjali Rai. (2013) Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches. Toxicology and Applied Pharmacology 272:2, pages 465-475.
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A. Levet, C. Bordes, Y. Clément, P. Mignon, H. Chermette, P. Marote, C. Cren-Olivé & P. Lantéri. (2013) Quantitative structure–activity relationship to predict acute fish toxicity of organic solvents. Chemosphere 93:6, pages 1094-1103.
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Kunwar P. Singh, Shikha Gupta & Premanjali Rai. (2013) Predicting acute aquatic toxicity of structurally diverse chemicals in fish using artificial intelligence approaches. Ecotoxicology and Environmental Safety 95, pages 221-233.
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Annick Doucet-Panaye & Jean-Pierre Doucet. 2013. Juvenile Hormones and Juvenoids. Juvenile Hormones and Juvenoids 241 266 .
Xue-lian Zhu, Hai-yan Cai, Zhi-jian Xu, Yong Wang, He-yao Wang, Ao Zhang & Wei-liang Zhu. (2011) Classification of 5-HT1A receptor agonists and antagonists using GA-SVM method. Acta Pharmacologica Sinica 32:11, pages 1424-1430.
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