| Literature DB >> 29934911 |
Anita Sosnowska1, Anna Rybinska-Fryca1, Maciej Barycki1, Karolina Jagiello1, Tomasz Puzyn2.
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.Entities:
Keywords: Ionic liquids; Molecular descriptors; Multivariable explorative technique; Quantitative structure–activity relationship; TRIC
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Year: 2018 PMID： 29934911 DOI： 10.1007/978-1-4939-7899-1_26
Source DB: PubMed Journal: Methods Mol Biol ISSN： 1064-3745