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Biased diversity selection

The score erosion algorithm is used to select a subset of compounds that have the highest value in the selected column and are as diverse as possible.

[22.2.0]
See details in https://kni.me/w/iQjJdw8fmCrW8xOd

Input:Data column selected in the LiveReport to bias the diversity selectionOutput column(s):- Compound selected (1) or not (0)Parameter(s) which can be changed from the Admin page or the Parametrized model panel: - Number of compounds to select- Erosion factor (data/diversity bias)- RDKit fingerprint type (default is Morgan) Changelog:22.2.4 - Automatic protocol selection and installation21.4.0 - New Diversity selectionColumn input generic procotol,ClusteringFingerprint Type%input%Number of selectedcompounds%input%Erosion Factor%input%LiveDesignCompound structures Mockupbias propertyto a LiveReport for testingScore Erosion Upload asLiveDesign Model StringConfiguration IntegerConfiguration DoubleConfiguration CredentialsConfiguration SDF Reader Selected compounds RDKit fingerprint Output columns LiveDesign Input Math Formula Add the requiredinput column Input:Data column selected in the LiveReport to bias the diversity selectionOutput column(s):- Compound selected (1) or not (0)Parameter(s) which can be changed from the Admin page or the Parametrized model panel: - Number of compounds to select- Erosion factor (data/diversity bias)- RDKit fingerprint type (default is Morgan) Changelog:22.2.4 - Automatic protocol selection and installation21.4.0 - New Diversity selection Column input generic procotol,ClusteringFingerprint Type%input%Number of selectedcompounds%input%Erosion Factor%input%LiveDesignCompound structures Mockupbias propertyto a LiveReport for testingScore Erosion Upload asLiveDesign Model StringConfiguration IntegerConfiguration DoubleConfiguration CredentialsConfiguration SDF Reader Selected compounds RDKit fingerprint Output columns LiveDesign Input Math Formula Add the requiredinput column

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

Download Workflow
Created by: ehrlich
Created at: 2021-02-04
On NodePit since: 2021-11-16
Last update: 2024-12-17
Created with KNIME version: v4.5.1
Tags: SchrodingerLiveDesign

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