This directory contains 21 workflows.
Align a set of molecules to one or more reference compounds inside a protein
Calculate Novelty for molecules against an Activity Atlas model
Calculate predicted activities for molecules against a 3D QSAR model
Calculate predicted activity for molecules against a kNN model
Clustering in 3D using Activity Miner
Create a Field QSAR model
Input data - All molecules need to be pre-aligned if you are using Cresset field/shape similarity. The Forge Align node can be used to align the molecules.
Create a Machine Learning classification model
Create a Machine Learning regression model
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.
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.