Online QSAR Modelling Hackathon by Easy Access to Jaqpot [article]

Martin Himly, Haralambos Sarimveis, Philip Doganis, Periklis Tsiros, Pantelis Karatzas, Jason Sotiropoulos
2021 Zenodo  
On Tuesday 13th April 2021, the H2020 projects NanoCommons and NanoSolveIT, in a joint initiative with the NanoSafety Cluster (NSC), organised an entry-level workshop on in silico nanotoxicology, providing users with easy (no installations required) access to Jaqpot, a powerful and versatile nanotoxicological in silico prediction platform, enabled through powerful Google Colab notebooks. Users received training from the expert team from the National Technical University of Athens, who developed
more » ... hens, who developed the platform, on how to develop a Quantitative Structure-Activity Relationship (QSAR) model and publish it as a web application through the Jaqpot platform with minimal programming skills requirements. Models built on Jaqpot can be used over the graphical user interface or across platforms over the API and can be shared to groups with controlled access and rights. Under the subtitle "Deploy your model as a web service in a few minutes", >30 participants having in silico modelling background were guided through the Google Colab Notebook-driven Jaqpot interface deploying a linear nanoQSAR model of C60 solubility in various solvents. At the start a short introduction was given by Martin Himly, Chair of the WG-A "Education, Training and Communication" of the NSC, on the brand new NanoCommons User Guidance Handbook, where to find the different training materials offered by NanoCommons, and the forthcoming events being organised by NanoCommons. Following Martin's intro, Harry gave an introductory overview on the capacity of the Jaqpot QSAR predictive modelling suite highlighting its intentional use for model sharing, discussion, and deployment as web service. Thereafter, Philip took over the virtual podium and, in an interactive manner, run the example. Pantelis, Periklis, and Jason supported the attendees in break-out sessions to warrant a smooth progress of the online training session. Attached here you find the handout in pdf-format covering the entire webinar s [...]
doi:10.5281/zenodo.4683925 fatcat:ajgoezy6tjbljmkpvbwnkhj2uq