Molecular descriptors play a fundamental role in chemistry, pharmaceutical sciences, environmental protection policy, and health researches, as well as in quality control, being the way molecules, thought of as real bodies, are transformed into numbers, allowing some mathematical treatment of the chemical information contained in the molecule.
The outspread of artificial intelligence and machine learning to computational chemistry has also lead to various attempts to uncover new descriptors or to find the most predictive ones among some sort of candidates.
[citation needed] Molecular descriptors are numerical values that encapsulate chemical information about molecules, facilitating their mathematical analysis.
However, contemporary challenges necessitate descriptors that can be applied to diverse compounds, including salts, ionic liquids, peptides, polymers, and nanostructures.
Ultimately, the information a descriptor provides is contingent upon the chosen molecular representation and its alignment with the specific property or activity being studied.