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In Silico Modelling of Pesticide Aquatic Toxicity
Combinatorial Chemistry & High Throughput Screening, 2014Human activities have introduced tens of thousands of chemicals into water systems around the world which has significantly impacted water quality and aquatic ecosystems. The aim of this study was to develop an in silico QSAR model, capable of predicting the aquatic toxicity of pesticides in terms of a lethal dose (LD50) for fish without requiring the ...
Agatonović-Kuštrin, Snežana +2 more
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In Silico Models for Acute Systemic Toxicity
2016In this chapter, we give an overview of the regulatory requirements for acute systemic toxicity information in the European Union, and we review the availability of structure-based computational models that are available and potentially useful in the assessment of acute systemic toxicity. The most recently published literature models for acute systemic
Julien, Burton +3 more
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In silico modelling--pharmacophores and hERG channel models.
Novartis Foundation symposium, 2005In computational drug design, modelling studies are undertaken following two main strategies that depend on which information is available. If experimental data exist only for the molecules displaying the biological property of interest, a so-called ligand-based approach is taken; if information is available on the macromolecular target(s) of the ...
RECANATINI, MAURIZIO +2 more
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Methods and Applications of In Silico Aptamer Design and Modeling
International Journal of Molecular Sciences, 2020Andrey A Buglak +2 more
exaly