Chapter title |
Chemoinformatic Approach to Assess Toxicity of Ionic Liquids
|
---|---|
Chapter number | 26 |
Book title |
Computational Toxicology
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-7899-1_26 |
Pubmed ID | |
Book ISBNs |
978-1-4939-7898-4, 978-1-4939-7899-1
|
Authors |
Anita Sosnowska, Anna Rybinska-Fryca, Maciej Barycki, Karolina Jagiello, Tomasz Puzyn, Sosnowska, Anita, Rybinska-Fryca, Anna, Barycki, Maciej, Jagiello, Karolina, Puzyn, Tomasz |
Abstract |
Chemoinformatic methods, such as multivariable explorative techniques and quantitative structure-activity relationship (QSAR) modeling, allow for discovering relationships between the activity and the structure of chemical compounds. These techniques can be applied, as preliminary screening methods for designing and/or selecting new compounds with defined activity.Here we describe step by step how to preliminarily screen ionic liquids (a set of 13 ILs) and assess their cytotoxic activity against leukemia cell line IPC-81 as well as ILs' potential to inhibit acetylcholinesterase enzyme using the TRIC method (toxicity ranking index of cations) combined with the QSAR approach. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 16 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
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Professor > Associate Professor | 2 | 13% |
Student > Bachelor | 2 | 13% |
Researcher | 2 | 13% |
Student > Postgraduate | 2 | 13% |
Unknown | 8 | 50% |
Readers by discipline | Count | As % |
---|---|---|
Computer Science | 2 | 13% |
Biochemistry, Genetics and Molecular Biology | 2 | 13% |
Environmental Science | 1 | 6% |
Agricultural and Biological Sciences | 1 | 6% |
Chemistry | 1 | 6% |
Other | 0 | 0% |
Unknown | 9 | 56% |