Cheminfo Stories 2021 Virtual UGM | Build Web Applications with KNIME and ChemAxon nodes

presentation · 1 year ago
by Norbert Sas (KNIME)

During the talk Norbert is presenting the main steps of building an easy to use Web Application to predict bioactivity based on molecular structure. The application is based on KNIME workflows using ML nodes to train multiple models and select the best performing one. The chemically aware descriptors - needed to train the models - are generated using ChemAxon nodes after efficiently standardising the chemical structures. The steps of automatically generating and deploying a workflow is presented together with the tips of including it into a Web Application with proper UI and UX to be used by non-expert users.

Access ChemAxon Capabilities from KNIME