Icon

03_​Multiobjective Optimization

Read saved models andgenerate predictions 03_Multiobjective OptimizationThis workflow demonstrates how to combine the prediction outcomes from several computational models to perform multiobjective optimization of compounds with Pareto ranking. adjust the file location TestSetChoose the Fingerprint of the model Clearance model CYP 1A2 Model hERG Model CalculatedProperties Pareto Ranking View and Select Annotate compounds Excel Writer Joiner Joiner Joiner Table Reader Activity predictionon fingerprints Joiner Read saved models andgenerate predictions 03_Multiobjective OptimizationThis workflow demonstrates how to combine the prediction outcomes from several computational models to perform multiobjective optimization of compounds with Pareto ranking. adjust the file location TestSetChoose the Fingerprint of the model Clearance model CYP 1A2 Model hERG Model CalculatedProperties Pareto Ranking View and Select Annotate compounds Excel Writer Joiner Joiner Joiner Table Reader Activity predictionon fingerprints Joiner

Nodes

Extensions

Links

Download

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

Download Workflow
Created by: glandrum
Created at: 2020-04-15
On NodePit since: 2024-01-14
Last update: 2024-11-18
Created with KNIME version: v4.6.3

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!