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EnrichmentCurves_​examples

This workflow demonstrates an example to calculate ROC and Enrichment factors.

The dataset represents a subset of 844 compounds evaluated for activity against CDPK1. 181 compounds inhibited CDPK1 with IC50 below 1uM and have "active" as their class.
More information is available https://chembl.gitbook.io/chembl-ntd/#deposited-set-19-5th-march-2016-uw-kinase-screening-hits. See Set 19.

80/20random stratifiedNode 358Node 359ROC and AUC2nd output: Enrichment factorsPartitioning Random ForestLearner Random ForestPredictor Table Reader Virtual ScreeningMetrics Sorter Scorer (JavaScript) ROC Curve EnrichmentPlotter (local) 80/20random stratifiedNode 358Node 359ROC and AUC2nd output: Enrichment factorsPartitioning Random ForestLearner Random ForestPredictor Table Reader Virtual ScreeningMetrics Sorter Scorer (JavaScript) ROC Curve EnrichmentPlotter (local)

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Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: daria_knime
Created at: 2018-01-12
On NodePit since: 2022-06-10
Last update: 2026-01-08
Created with KNIME version: v4.5.2
Tags: chemistryrandom forestmachine learninglife sciencecheminformaticsmolecular fingerprintsvirtual screenbioactivity

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