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AutoQSAR

Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR nodel to other compounds, with either traditional QSAR methods or DeepChem deep learning methods.

[Requires: AutoQSAR]

AutoQSARGenerate QSAR models for a chosen property of a set of compounds, and apply the QSAR nodel to other compounds, with either traditional QSAR methods orDeepChem deep learning methods.[Requires: AutoQSAR] Training ligandsAutoQSAR PredictionTest ligandsBB permeabilityPredictionsAutoQSARPredictions 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 Writer QSARModel Reader AutoQSARGenerate QSAR models for a chosen property of a set of compounds, and apply the QSAR nodel to other compounds, with either traditional QSAR methods orDeepChem deep learning methods.[Requires: AutoQSAR] Training ligandsAutoQSAR PredictionTest ligandsBB permeabilityPredictionsAutoQSARPredictions 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 Writer QSARModel Reader

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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: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.0.1
Tags: CheminformaticsAutoQSAR

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