Deliverable Raport D4.3 nQSAR Modelling infrastructure

This deliverable describes the nQSAR Modelling infrastructure developed within Work Package 4 to support eNanoMapper modelling activities. First, we describe the novelties in the Application Programming Interface (API) that allow seamless integration of any web service or algorithm, independently of architecture or language of algorithm, with the sole condition that it complies with the Jaqpot API. Second, a complete walkthrough of the Jaqpot modelling workflow is provided, from experimental data bundle to dataset, models and predictions, followed by a presentation of the modelling algorithms that have been made available from R, Python and WEKA. Finally, we describe the RRegrs package for computer-aided model selection that gives access to standard and individually implemented methodologies utilized within the eNanoMapper computational infrastructure.