This category is currently not available in KNIME v5.9 — instead we’re showing this page for KNIME v5.7. You can use the version menu in the title bar to permanently switch your preferred version. This will also show the link to the update site.

Modeling

This category contains 8 nodes.

AutoQSAR Build Model

Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds.

AutoQSAR Predict

Choose structures to make predictions for and the model to apply.

Bayes Classification Model Building

Build a Bayes model from binary or continuous training data to predict the probability of a molecule at each activity level.

Bayes Classification Prediction

Test a previously built Bayes model

DeepAutoQSAR Build

Build a new QSAR model using deepchem methods.

DeepAutoQSAR Predict

Load an exiting QSAR model to make predictions using deepchem methods.

PLS Model Building

Build a multiple linear regression model based on variables derived from a PLS (Partial Least-Squares) analysis of a selection of properties for a […]

PLS Prediction

Test a previously built PLS (Partial Least-Squares) regression model