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Webportal - Compound Exploration - updated to KAP45

Webportal - Compound Exploration - adapted to KAP45

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

Drug Discovery WorkflowIf run on the Webportal, this workflow is a simple interactive web app helping to explore compounds. View 2: Consumer selects themolecular properties, whichshould be calculated. View 3: Consumer selects thecompounds of interest. View 4: Consumer defines thename of the Excel file and selectthe columns. View 5: Consumer candownload the created Excelfile. View 1: Consumer uploadsa file containg moleculestrctures, EC50 andfluorescence data. Interactive View for Data ExplorationDefine file name and select columns Generic File Upload RDKit From Molecule Renderer to Image RDKit DescriptorCalculation Select Compounds Select File Entries Excel Writer Download File Select MolecularProperties Drug Discovery WorkflowIf run on the Webportal, this workflow is a simple interactive web app helping to explore compounds. View 2: Consumer selects themolecular properties, whichshould be calculated. View 3: Consumer selects thecompounds of interest. View 4: Consumer defines thename of the Excel file and selectthe columns. View 5: Consumer candownload the created Excelfile. View 1: Consumer uploadsa file containg moleculestrctures, EC50 andfluorescence data. Interactive View for Data ExplorationDefine file name and select columns Generic File Upload RDKit From Molecule Renderer to Image RDKit DescriptorCalculation Select Compounds Select File Entries Excel Writer Download File Select MolecularProperties

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: janinamothes
Created at: 2020-08-03
On NodePit since: 2022-03-16
Last update: 2024-04-27
Created with KNIME version: v4.5.1
Tags: Life Sciencescheminformaticscompound explorationinteractive views

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