Internal Training on ChemInformatics tools

On 21 May 2025, during the second day of our General Assembly in M17 in Valencia (Spain), the colleagues of NovaMechanics and Entelos (Panagiotis Kolokathis and Tassos Papadiamantis), gave an internal training to the whole consortium (approx. 25 participants) on the ChemoInformatics tools that they develop, to learn how to use them for data analysis and machine learning, run exposure scenarios, calculate atomistic desriptors, run already developed machine learning model and understanding their output (e.g. applicability domain).

During the session entitled “Investigation of Chemicals and Materials Safety through the Isalos, Enalos and Eos Cloud Platform tools and functionalities”, participants learned to use computational tools powered by the Enalos Cloud Platform, Eos Cloud Platform, and the functionalities/workflows of Isalos Analytics Platform, to predict the properties of a range of chemicals and materials for a range of case studies. Additionally, all partners discussed ideas about the applicability of these tools within the project.

Detailed program:

1. Lung Deposition – A web application developed for analyzing particle deposition in human lungs and evaluating associated hazards based on the ICRP or the MPPD model.
2. SimpleBox4Planet – This tool provides a user-friendly environment to access the SimpleBox, a multimedia mass balance model used to evaluate the fate of chemical substances in the environment. The tool includes a database with the properties of candidate substances used as PFAS alternatives.
3. MicroPlasticFate – This web application simulates the fate and behaviour of nano- and microplastics (NMPs) aross multiple environmental scales, including regional, continental and global scale, each of which consists of compartments/media of air, soil, water and sediment.
4. NanoXtract – Unique online tool for the calculation of 18 image descriptors based on Transmission Electron Microscopy (TEM) images of nanomaterials.
5. UANanoDock – It is a web-based United Atom multiscale nano-docking tool for predicting protein adsorption onto nanoparticles at a selected pH (e.g., preferential protein orientation, adsorption energy, etc).
6. Titania – Tool for the simultaneous property and toxicity prediction of sets of chemical compounds. Users can import compounds of interest by drawing molecules and inspect a 3D visualization of their molecular structures post-drawing.
7. Nanotube Construct – Tool for the digital construction of energy minimized nanotubes of single layer materials and calculation of their atomic descriptors powered by the Enalos Cloud Platform.
8. HydroNanoConstruct – Toolbox for the digital reconstruction of energy minimized metal-oxide nanoparticles, based on their CIF files and the calculation of their atomistic descriptors, in water.
9. Sbd4Skin – SbD4Skin incorporates quantitative structure-property relationship (QSPR) models for skin toxicity endpoints prediction (acute dermal toxicity, skin irritation potential, and skin sensitization potential).
10. Isalos Analytics Platform (Reference link 1 and Reference link 2) – The so-called Isalos, is a simple and user-friendly software designed to facilitate data manipulation and model development without requiring programming skills. This platform empowers non-programmers to engage in data analytics through an intuitive interface, which leverages commonly used computer functions such as menus, buttons, and spreadsheets.