KNIME Workflows for Chemoinformatic Characterization of Chemical Databases
Carlos D. Ramírez‐Márquez, José L. Medina‐Franco
Abstract
In chemoinformatics, chemical databases have great importance since their main objective is to store and organize the chemical structures of molecules and their properties, from basic information such as chemical structure to more complex like molecular fingerprints or other types of calculated or experimental descriptors and biological activity. However, this data can only be utilized in projects to identify novel therapeutic molecules or other fields through their correct characterization and analysis. In this Application Note, we compiled five workflows within the open-source data analytics and visualization platform KNIME that can be implemented for the chemoinformatic characterization of databases. To illustrate the application of the workflows, we used BIOFACQUIM, a compound database of natural products isolated and characterized in Mexico [1].