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Create a Machine Learning regression model and calculate predicted activity

Input data - All molecules need to bepre-aligned if you are using Cressetfield/shape similarity. The Forge Align node can be used toalign the molecules. Create a kNN modelTraining set with activity data, SDF tags have been extractedto columnsSave the kNN modelSave the training set molecules with the predicted activity Extract data from the modelView the Q^2 plotCreate the kNN modelSDF Reader Forge ProjectWriter SDF Writer Forge Model Info Line Plot Forge Build k NearestNeighbour (kNN) Input data - All molecules need to bepre-aligned if you are using Cressetfield/shape similarity. The Forge Align node can be used toalign the molecules. Create a kNN modelTraining set with activity data, SDF tags have been extractedto columnsSave the kNN modelSave the training set molecules with the predicted activity Extract data from the modelView the Q^2 plotCreate the kNN modelSDF Reader Forge ProjectWriter SDF Writer Forge Model Info Line Plot Forge Build k NearestNeighbour (kNN)

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On NodePit since: 2019-04-26
Last update: 2022-07-28
Created with KNIME version: v3.1.3

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