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SAR and QSAR in Environmental Research Volume 27, 2016 - Issue 1
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Articles

Predicting binding affinities of diverse pharmaceutical chemicals to human serum plasma proteins using QSPR modelling approaches

N. BasantETRC, Gomtinagar, Lucknow, India
,
S. GuptaEnvironmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Lucknow, India
&
K. P. SinghEnvironmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Lucknow, IndiaCorrespondence[email protected] [email protected]
Pages 67-85 | Received 13 Oct 2015, Accepted 14 Dec 2015, Published online: 08 Feb 2016

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Washington A. Pereira, Érica C. M. Nascimento & João B. L. Martins. (2022) Electronic and structural study of T315I mutated form in DFG-out conformation of BCR-ABL inhibitors. Journal of Biomolecular Structure and Dynamics 40:20, pages 9774-9788.
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Jianfang Liu, Rongrong Zhang, Sicheng Yang, Ting Liu, Chenglingzi Yi, Yaoyun Zhang & Dan Jia. (2023) Evaluation of Anti-wear Properties of Different Vegetable Oils Based on QSPR Model. Tribology Letters 71:2.
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Ying Wang, Yonghua Zhan, Changhu Liu & Wenhua Zhan. (2023) Application of Machine Learning Technology in the Prediction of ADME- Related Pharmacokinetic Parameters. Current Medicinal Chemistry 30:17, pages 1945-1962.
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Chaofeng Lou, Hongbin Yang, Jiye Wang, Mengting Huang, Weihua Li, Guixia Liu, Philip W. Lee & Yun Tang. (2022) IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method. Journal of Chemical Information and Modeling 62:11, pages 2788-2799.
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Prachi Pradeep, Grace Patlewicz, Robert Pearce, John Wambaugh, Barbara Wetmore & Richard Judson. (2020) Using chemical structure information to develop predictive models for in vitro toxicokinetic parameters to inform high-throughput risk-assessment. Computational Toxicology 16, pages 100136.
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Aditya B. Pant. (2021) The Implementation of the Three Rs in Regulatory Toxicity and Biosafety Assessment: The Indian Perspective. Alternatives to Laboratory Animals 48:5-6, pages 234-251.
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Zeren Jiao, Shuai Yuan, Zhuoran Zhang & Qingsheng Wang. (2019) Machine learning prediction of hydrocarbon mixture lower flammability limits using quantitative structure‐property relationship models. Process Safety Progress 39:2.
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Jeremy A. Leonard & Yu-Mei Tan. (2019) Tiered approaches for screening and prioritizing chemicals through integration of pharmacokinetics and exposure information with in vitro dose-response data. Computational Toxicology 12, pages 100101.
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Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider & Shengyong Yang. (2019) Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery. Chemical Reviews 119:18, pages 10520-10594.
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Cosimo Toma, Domenico Gadaleta, Alessandra Roncaglioni, Andrey Toropov, Alla Toropova, Marco Marzo & Emilio Benfenati. (2018) QSAR Development for Plasma Protein Binding: Influence of the Ionization State. Pharmaceutical Research 36:2.
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Aixia Yan. 2018. Applied Chemoinformatics. Applied Chemoinformatics 333 357 .
Shikha Gupta & Nikita Basant. (2017) Modeling the pH and temperature dependence of aqueousphase hydroxyl radical reaction rate constants of organic micropollutants using QSPR approach. Environmental Science and Pollution Research 24:32, pages 24936-24946.
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Nikita Basant & Shikha Gupta. (2017) QSAR modeling for predicting mutagenic toxicity of diverse chemicals for regulatory purposes. Environmental Science and Pollution Research 24:16, pages 14430-14444.
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George Lambrinidis, Fotios Tsopelas, Costas Giaginis & Anna Tsantili-Kakoulidou. 2017. Advances in QSAR Modeling. Advances in QSAR Modeling 339 384 .
Ester Papa, Jon A. Arnot, Alessandro Sangion & Paola Gramatica. 2017. Advances in QSAR Modeling. Advances in QSAR Modeling 425 451 .

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