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

ABSTRACT: 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 t

SUBMITTER: Rybinska-Fryca A 

PROVIDER: S-EPMC7321456 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature