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Article

Representation of the Structure—A Key Point of Building QSAR/QSPR Models for Ionic Liquids

1
Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland
2
QSAR Lab Ltd., al. Grunwaldzka 190/102, 80-266 Gdańsk, Poland
*
Author to whom correspondence should be addressed.
Materials 2020, 13(11), 2500; https://doi.org/10.3390/ma13112500
Received: 30 April 2020 / Revised: 22 May 2020 / Accepted: 27 May 2020 / Published: 30 May 2020
(This article belongs to the Special Issue Properties and Applications of Ionic Liquids)
The process of encoding the structure of chemicals by molecular descriptors is a crucial step in quantitative structure-activity/property relationships (QSAR/QSPR) modeling. Since ionic liquids (ILs) are disconnected structures, various ways of representing their structure are used in the QSAR studies: the models can be based on descriptors either derived for particular ions or for the whole ionic pair. We have examined the influence of the type of IL representation (separate ions vs. ionic pairs) on the model’s quality, the process of the automated descriptors selection and reliability of the applicability domain (AD) assessment. The result of the benchmark study showed that a less precise description of ionic liquid, based on the 2D descriptors calculated for ionic pairs, is sufficient to develop a reliable QSAR/QSPR model with the highest accuracy in terms of calibration as well as validation. Moreover, the process of a descriptors’ selection is more effective when the possible number of variables can be decreased at the beginning of model development. Additionally, 2D descriptors usually demand less effort in mechanistic interpretation and are more convenient for virtual screening studies. View Full-Text
Keywords: ionic liquids; QSAR; biological activity; molecular descriptors ionic liquids; QSAR; biological activity; molecular descriptors
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MDPI and ACS Style

Rybińska-Fryca, A.; Sosnowska, A.; Puzyn, T. Representation of the Structure—A Key Point of Building QSAR/QSPR Models for Ionic Liquids. Materials 2020, 13, 2500. https://doi.org/10.3390/ma13112500

AMA Style

Rybińska-Fryca A, Sosnowska A, Puzyn T. Representation of the Structure—A Key Point of Building QSAR/QSPR Models for Ionic Liquids. Materials. 2020; 13(11):2500. https://doi.org/10.3390/ma13112500

Chicago/Turabian Style

Rybińska-Fryca, Anna, Anita Sosnowska, and Tomasz Puzyn. 2020. "Representation of the Structure—A Key Point of Building QSAR/QSPR Models for Ionic Liquids" Materials 13, no. 11: 2500. https://doi.org/10.3390/ma13112500

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