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AD_​AQP4_​CS_​VS

1.Missing value filtering2.Zscore Normalisation3.Dimensionality reduction : i. low variance <0.001 and ii. correlation filter <0.804.GA Feature selection ML Testing zone Cross-validation performance zone Best model deployment and ligand based virtual screening implementation 1. CS Phytochemical structure normalisation2. CS Phytochemical and anti-AD chemical tanimoto similarity over PCA embedings CS + Anti-AD compoundsNode 16Node 17Node 18Node 19Node 21Node 25Node 26AQP4_labelsRetaining columnsrequired for MLGenetic algorithmbasedforward feed feature selectioncorr>0.95AQP4_descsvariance of 0.001Node 3927Node 3928Node 3929Node 3930Node 3932Node 3937Node 3938Node 3939Node 3942Node 3953Node 3966Node 3975Node 3982Node 3984Node 3985Node 3986Node 4004Node 4005Node 4007Node 4008Node 4015Node 4016Node 4021Node 4023Node 4024Node 4030Node 4031Node 4032Node 4039Node 4040Performance metricpoolingNode 4042Node 4048Node 4050Node 4051Node 4052Node 4053Node 4054Node 4055Node 4056CS +descNode 4062Node 4063Node 4070Node 4071Node 16Node 4076Node 4085Node 4086Node 4088Node 4090Node 4091roc saveNode 4106poolingNode 4112Node 4113Node 4114Node 4115Node 4116Node 4117Node 4118Node 4119Node 4120Node 4121Node 4122Node 4123Node 4124Node 4126Node 4127Node 4128Node 4129Node 4143 X-Partitioner CSV Reader Molecule Type Cast RDKit From Molecule RDKit Fingerprint PCA Expand Bit Vector FingerprintSimilarity Scatter Plot(JFreeChart) Loop End(deprecated) GroupBy Scorer CSV Reader Missing ValueColumn Filter Column Filter Forward FeatureSelection Correlation Filter Linear Correlation CSV Reader Low Variance Filter Normalizer Normalizer (Apply) Joiner Gradient BoostedTrees Learner Random ForestLearner LibSVM (3.7) RBFClassifier (3.7) AdaBoostM1 (3.7) XGBoost LinearModel Learner GB Predictor RF Predictor Column Resorter weka predictor weka predictor RowID weka predictor Scorer Loop End(deprecated) X-Partitioner Random ForestLearner Random ForestPredictor GroupBy Gradient BoostedTrees Predictor Gradient BoostedTrees Learner Scorer Loop End(deprecated) X-Partitioner GroupBy LibSVM (3.7) Weka Predictor(3.7) Loop End(deprecated) X-Partitioner GroupBy Weka Predictor(3.7) Scorer RBFClassifier (3.7) Weka Predictor(3.7) Scorer Loop End(deprecated) X-Partitioner GroupBy AdaBoostM1 (3.7) XGBoost Predictor XGBOOST PRed Scorer Loop End(deprecated) X-Partitioner GroupBy XGBoost LinearModel Learner Concatenate Concatenate Naive Bayes Learner NB Predictor Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning CSV Reader Normalizer Normalizer (Apply) ReferenceColumn Filter RDKit From Molecule Molecule Type Cast Weka Predictor(3.7) Scorer Loop End(deprecated) X-Partitioner GroupBy Naive Bayes Learner Naive BayesPredictor CSV Writer CSV Writer SDF Writer Joiner Image Writer (Port) Correlationanalysis ROC CSV Reader Molecule Type Cast Row Filter RDKit OptimizeGeometry Tautomer Generator Column Filter Lipinski'sRule-of-Five Speedy SMILESDe-salt Row Filter SDF Writer Column Rename 3D Coordinates SDF Reader Column Filter RDKit Canon SMILES Column Resorter CSV Writer AD Analysis 1.Missing value filtering2.Zscore Normalisation3.Dimensionality reduction : i. low variance <0.001 and ii. correlation filter <0.804.GA Feature selection ML Testing zone Cross-validation performance zone Best model deployment and ligand based virtual screening implementation 1. CS Phytochemical structure normalisation2. CS Phytochemical and anti-AD chemical tanimoto similarity over PCA embedings CS + Anti-AD compoundsNode 16Node 17Node 18Node 19Node 21Node 25Node 26AQP4_labelsRetaining columnsrequired for MLGenetic algorithmbasedforward feed feature selectioncorr>0.95AQP4_descsvariance of 0.001Node 3927Node 3928Node 3929Node 3930Node 3932Node 3937Node 3938Node 3939Node 3942Node 3953Node 3966Node 3975Node 3982Node 3984Node 3985Node 3986Node 4004Node 4005Node 4007Node 4008Node 4015Node 4016Node 4021Node 4023Node 4024Node 4030Node 4031Node 4032Node 4039Node 4040Performance metricpoolingNode 4042Node 4048Node 4050Node 4051Node 4052Node 4053Node 4054Node 4055Node 4056CS +descNode 4062Node 4063Node 4070Node 4071Node 16Node 4076Node 4085Node 4086Node 4088Node 4090Node 4091roc saveNode 4106poolingNode 4112Node 4113Node 4114Node 4115Node 4116Node 4117Node 4118Node 4119Node 4120Node 4121Node 4122Node 4123Node 4124Node 4126Node 4127Node 4128Node 4129Node 4143 X-Partitioner CSV Reader Molecule Type Cast RDKit From Molecule RDKit Fingerprint PCA Expand Bit Vector FingerprintSimilarity Scatter Plot(JFreeChart) Loop End(deprecated) GroupBy Scorer CSV Reader Missing ValueColumn Filter Column Filter Forward FeatureSelection Correlation Filter Linear Correlation CSV Reader Low Variance Filter Normalizer Normalizer (Apply) Joiner Gradient BoostedTrees Learner Random ForestLearner LibSVM (3.7) RBFClassifier (3.7) AdaBoostM1 (3.7) XGBoost LinearModel Learner GB Predictor RF Predictor Column Resorter weka predictor weka predictor RowID weka predictor Scorer Loop End(deprecated) X-Partitioner Random ForestLearner Random ForestPredictor GroupBy Gradient BoostedTrees Predictor Gradient BoostedTrees Learner Scorer Loop End(deprecated) X-Partitioner GroupBy LibSVM (3.7) Weka Predictor(3.7) Loop End(deprecated) X-Partitioner GroupBy Weka Predictor(3.7) Scorer RBFClassifier (3.7) Weka Predictor(3.7) Scorer Loop End(deprecated) X-Partitioner GroupBy AdaBoostM1 (3.7) XGBoost Predictor XGBOOST PRed Scorer Loop End(deprecated) X-Partitioner GroupBy XGBoost LinearModel Learner Concatenate Concatenate Naive Bayes Learner NB Predictor Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning Smote-Partioning CSV Reader Normalizer Normalizer (Apply) ReferenceColumn Filter RDKit From Molecule Molecule Type Cast Weka Predictor(3.7) Scorer Loop End(deprecated) X-Partitioner GroupBy Naive Bayes Learner Naive BayesPredictor CSV Writer CSV Writer SDF Writer Joiner Image Writer (Port) Correlationanalysis ROC CSV Reader Molecule Type Cast Row Filter RDKit OptimizeGeometry Tautomer Generator Column Filter Lipinski'sRule-of-Five Speedy SMILESDe-salt Row Filter SDF Writer Column Rename 3D Coordinates SDF Reader Column Filter RDKit Canon SMILES Column Resorter CSV Writer AD Analysis

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Created by: hp
Created at: 2024-11-19
On NodePit since: 2024-11-20
Last update: 2024-11-21
Created with KNIME version: v4.7.8

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