Number Crunching towards Molecular Barcoding

Molecules are the basic and most important players of life. Molecules are composed of atoms, and each molecule has two main specifications or inheritances that are structures, and in biomedical applications, biological function. This dichotomy can be compared to living organisms or humans whom possess genotype and phenotype. Each of the two main inherited elements contains a variety of feature classes and sub-categories. Due to ease of use, the scientific community focuses on elaborating the structure, rather than the function. Of course, this has also caused many debates on the priority of structure over the function or vice versa. To better understand the features of the structure that could affect function and hence translate them into therapeutic or diagnostic applications, we may look at molecules through their properties that is an intermediary step in the process, which mostly includes the physico-chemical aspects.