With the continuously increasing amount of available data, machine learning (ML) gained momentum in drug discovery and especially in ligand-based virtual screening (VS) to predict the activity of novel compounds against a target of interest.
In this workflow, different ML models are trained on the filtered ChEMBL dataset to discriminate between active and inactive compounds with respect to a protein target.
To use this workflow in KNIME, download it from the below URL and open it in KNIME:
Download WorkflowDeploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.
Try NodePit Runner!Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to mail@nodepit.com, follow @NodePit on Twitter or botsin.space/@nodepit on Mastodon.
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.