ENALOS+ KNIME nodes: New cheminformatics tools for drug discovery

Abstract

In this chapter we present and discuss Enalos+ nodes designed and developed by NovaMechanics Ltd. for the open-source KNIME platform, as a useful aid when dealing with cheminformatics and nanoinformatics problems or medicinal applications. Enalos+ nodes facilitate tasks performed in molecular modeling and allow access, data mining, and manipulation for multiple chemical databases through the KNIME interface. Enalos+ nodes automate common procedures that greatly facilitate the rapid workflow prototyping within KNIME. Methods and techniques that are included in Enalos+ nodes are presented in order to offer a deeper understanding of the theoretical background of the incorporated functionalities. An emphasis is given to demonstrate the usefulness of Enalos+ nodes in different cheminformatics applications by presenting four indicative case studies. Specifically, we present case studies that underline the value and the effectiveness of the nodes for molecular descriptors calculation and QSAR predictive model development. In addition, case studies are also presented demonstrating the benefits of the use of Enalos+ nodes for database exploitation within a drug discovery project.