What is chemoinformatics? The health and environmental effects of chemicals are increasingly relevant to the general public, regulatory agencies, academia, and industry. Thanks to the evolution of computational techniques, we have powerful tools for data management and complex mathematical calculations. In this context, chemoinformatics, one of the most relevant fields in the New Approach Methodologies,  arises as the combination of computational methods that are used to transform and analyse chemical data, as well as to determine the relationship between the chemical structure and the function of molecules and, taking advantage of this knowledge, to design new compounds or optimize compounds of interest. Frank K. Brown, who coined the term “chemoinformatics” […]