In this work, we apply generative topographic maps as
a universal
approach for data visualization and structure–property modeling
of melting points (mp), which is one of the most important physical
properties for the design and application of ionic liquids (ILs) as
green solvents. Data visualization is part of a more general concept
of chemography, which is a relatively new field dealing with visualization
of chemical data, representation of chemical space, and navigation
in this space. This field has received much attention by chemists
as it may help to analyze and to intuitively comprehend relevant molecular
features and relationships. In this study, to our knowledge for the
first time, we proposed the universal approach that can be used both
for the visualization of the chemical space of ILs according to their
melting point values and for the development of the classification
models able to predict the melting points of novel ILs. The structurally
diverse data set of 717 ILs containing bromides of nitrogen-containing
organic cations and including 126 pyridinium bromides (PYR), 384 imidazolium
and benzoimidazolium bromides (IMZ), and 207 quaternary ammonium bromides
(QUAT) was involved in model development. This study was carried out
in several descriptor spaces analyzing the impact of descriptor choice.
The clear criteria for data visualization and classification quality
were used to assess the performance of the developed models.