Network science applications for analysis of relationships between molecules

Abstract

In chemistry, the discovery of how to carry out the synthesis of new molecules occurs, in large part, thanks to serendipity, that is, accidentally and unexpectedly. The search for new reactions is incessant but limited, since laboratories cannot support testing such a large number of reactions among the thousands of existing compounds. Furthermore, the exploitation of such "accidents" in a systematic and technical way is not common. The modeling of this analysis in the form of a complex network, which represents molecules and interactions, has proved to be interesting for the development ofscientific research, since it involves the identification of patterns and connections. Through this interdisciplinary project, an approach to modeling and exploring chemical reactions using the core concepts of network science is proposed for exploratory analysis.Such a proposal, including researchers in the areas of Chemistry and Computing, will be the starting point for a greater objective regarding the prediction of organic reactions not yet tested through computational approaches based on network science.