Computational Toxicology

Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis, Varsou, Dimitra-Danai, Nikolakopoulos, Spyridon, Tsoumanis, Andreas, Melagraki, Georgia, Afantitis, Antreas

In this chapter we present and discuss, with the aid of several representative case studies from drug discovery and computational toxicology, a new cheminformatics platform, Enalos Suite, that was developed with open source and freely available software. Enalos Suite ( http://enalossuite.novamechanics.com/ ) was designed and developed as a useful tool to address a variety of cheminformatics problems, given that it expedites tasks performed in predictive modeling and allows access, data mining and manipulation for multiple chemical databases (PubChem, UniChem, etc.). Enalos Suite was carefully designed to permit its extension and adjustment to the special field of interest of each user, including, for instance, nanoinformatics, biomedical, and other applications. To demonstrate the functionalities of Enalos Suite that are useful in different cheminformatics applications, we present indicative case studies that include the exploitation of chemical databases within a drug discovery project, the calculation of molecular descriptors, and finally the development of a predictive QSAR model validated according to OECD principles. We aspire that at the end of this chapter, the reader will capture the effectiveness of different functionalities included in the Enalos Suite that could be of significant value in a multitude of cheminformatics applications.