An application that allows medicinal chemists, pharmacologists, biologists, toxicologists to interactively explore experimental data along with calculated properties.
It has the following steps:
* upload a file with molecules (.xls, .csv);
* calculate their physchem properties;
* interactively explore the calculated properties along with the experimental data;
* specify which data should be written to the resulting xls file;
* download the results file
The sample input is a small subset of molecules tested in a fluorescnence assay against Plasmodium falciparum
Workflow
Webportal - Compound Exploration - adapted to KAP45
Used extensions & nodes
Created with KNIME Analytics Platform version 4.5.1
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
Loading deployments
Loading ad hoc jobs
Legal
By using or downloading the workflow, you agree to our terms and conditions.