Enrichment Plotter (legacy)

This node draws enrichment curves often used in virtual screening. For this the user can choose a column by which the data is sorted and represents the x-axis. The values on the y-axis are formed by the sum of the hits in a second column that is also selected by the user. A row is considered a hit if the activity value is greater than 0. The steeper the resulting curve, the better the enrichment is. Optionally the y-axis can show the sum of the activity values instead of the number of hits.
The two gray lines in the view show the enrichment if the data points were ordered randomly (lower diagonal) and the optimal enrichment if all hits are ordered before the first non-hit (upper diagonal).

Options

Plot sum of hit values: Check this if the y-axis should show the sum of the values in the activity column.
Plot hits: Check this and enter a threshold if the y-axis should show the sum of data points that have values equal to or greater than the threshold.
Plot discovered clusters: Check this if the y-axis should show the number of discovered clusters. A cluster is considered to be found once the set number of molecules in this cluster has been found.
Fraction sizes (in %): Size of the fractions to calculate the discovery rates and enrichment factors of.
Sort column: Select the column by which the rows should be sorted and plotted as the x-axis.
Activity column: Select the column that contains the activity values.
Sort descending: Checking this before adding a curve sorts the data points in the sort column descendingly instead of ascendingly. This is a setting specific to each curve.

Input Ports

: Input data with values to sort by and actual activity values

Output Ports

: A one-column table with the area(s) under the enrichment curve(s)
: Table with the discovery rates (either hits or clusters) for the different curves at the selected faction sizes. Also contains the enrichment factors which describe how many times better the given order is compared to a random order.

Popular Predecessors

Popular Successors

Views

Enrichment Plot: Enrichment plot

Workflows

Developers

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Installation

To use this node in KNIME, install the extension KNIME Base nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: KNIME AG, Zurich, Switzerland

Plugin version: 5.2.2.v202403061155

On NodePit since: 2023-12-06

Last update: 2024-04-24

KNIME versions: Since v3.6

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