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AutoQSAR - on Server

AutoQSAR - to be run on a KNIME server

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 ligands Predictionwith default settingsBB permeabilityAutoQSAR Predictionwith max correlation 0.6 1 formSketchin the WebportalReader Webportal,KNIME server/remote call,local Input control SDF Molecule Reader(to MAE) QikProp AutoQSARBuild Model Extract Properties AutoQSAR Predict Extract Properties QSAR Model Writer Get Help AutoQSARBuild Model LigPrep Structureto predict AutoQSAR model Score inspection CASE SwitchVariable (Start) Java Edit Variable ContainerInput (Table) ContainerOutput (Table) Concatenate MAE-to-SD Training ligands Predictionwith default settingsBB permeabilityAutoQSAR Predictionwith max correlation 0.6 1 formSketchin the WebportalReader Webportal,KNIME server/remote call,local Input control SDF Molecule Reader(to MAE) QikProp AutoQSARBuild Model Extract Properties AutoQSAR Predict Extract Properties QSAR Model Writer Get Help AutoQSARBuild Model LigPrep Structureto predict AutoQSAR model Score inspection CASE SwitchVariable (Start) Java Edit Variable ContainerInput (Table) ContainerOutput (Table) Concatenate MAE-to-SD

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: 2022-03-23
Last update: 2024-11-21
Created with KNIME version: v4.4.1
Tags: ServerAutoQSAR

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