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AutoQSAR

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

Training ligandsAutoQSAR Predictionwith default settingsTest ligandsBB permeabilityPredictionsAutoQSARPredictions %file%Predictionwith max correlation 0.6 AutoQSAR Predict Molecule Reader(to MAE) Extract Properties QikProp AutoQSARBuild Model Molecule Reader(to MAE) Extract Properties Table Viewer AutoQSAR Predict Extract Properties Table Viewer QSAR Model Reader QSAR Model Writer AutoQSARBuild Model Concatenate Training ligandsAutoQSAR Predictionwith default settingsTest ligandsBB permeabilityPredictionsAutoQSARPredictions %file%Predictionwith max correlation 0.6 AutoQSAR Predict Molecule Reader(to MAE) Extract Properties QikProp AutoQSARBuild Model Molecule Reader(to MAE) Extract Properties Table Viewer AutoQSAR Predict Extract Properties Table Viewer QSAR Model Reader QSAR Model Writer AutoQSARBuild Model Concatenate

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: jcmozzic
Created at: 2017-03-01
On NodePit since: 2020-08-12
Last update: 2024-04-20
Created with KNIME version: v4.4.1
Tags: CheminformaticsAutoQSAR

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