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AutoQSAR

Workflow

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]

CheminformaticsAutoQSAR
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. Training ligandsAutoQSAR Predictionwith default settingsTest ligandsBB permeabilityPredictionsAutoQSARPredictions 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 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. Training ligandsAutoQSAR Predictionwith default settingsTest ligandsBB permeabilityPredictionsAutoQSARPredictions 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

Download

Get this workflow from the following link: Download

Nodes

AutoQSAR consists of the following 15 nodes(s):

Plugins

AutoQSAR contains nodes provided by the following 2 plugin(s):