Chemoinformatics, also frequently referred to in the literature as cheminformatics aims to manage and organize information, visualize chemical space, perform data mining, and establish mathematical relationships between chemical structures and properties. While bioinformatics focuses on biologically relevant macromolecules, chemoinformatics is focused on small compounds . As an independent theoretical discipline, chemoinformatics relies on the chemical space concept . Understanding the concept of chemical space within and outside chemoinformatics can be complicated. Generally, this concept has been accompanied by various images that seek to represent characteristics that chemists have assigned according to the inherent purposes of their research, leaving aside the aesthetic composition that, in turn, can contribute to deepening and communicating beyond the common sense, which associates thinking to an operation that excludes its connections with the affections, sensitivity, and creation. In Chemoinformatics, chemical space has been defined as a chemical descriptor vector space (cf. Figure ) set by the numerical vector X encoding property or molecular structure aspects as elements of the descriptor vector X . As such, chemoinformatics methods strongly depend on molecular representation and numerical descriptors . There are many descriptors whose selection will depend on the type of molecules studied, for example, organic, inorganic, small molecules, peptides (whose size can differ significantly), natural products, and food chemicals, to name a few. For small molecules (e.g., molecular weight < 1000 Da), it is common to use as descriptors molecular fingerprints , whole molecule properties (e.g., properties of pharmaceutical relevance ), and sub-structures such as molecular scaffolds . Figure shows a schematic representation of the concept of chemical space e.g., chemical space table as a matrix where compounds are the rows and the numerical descriptors are the columns. Graphical techniques and reduction dimension techniques are used to map the usually large multidimensional spaces into two or three dimensions that can be plotted and easily visualized.