Barbara Zdrazil's Workflows

Search filter terms
Filter by type
Filter by tag
Filter by licence
Results per page:
Sort by:
Showing 6 results. Use the filters on the left and the search box below to refine the results.

Workflow KNIME workflow used to collate data for th... (1)

Thumb
KNIME workflow used to collate data from different sources (Open Data, in-house data) for certain protein targets of interest; further the data is filtered for certain activity endpoints, erraneous data is removed and data overlap between the different sources as well as the targets under study is determined and given as an output;Requirements:- Knime v2.11- Open PHACTS Knime nodes version 1.1.0: https://github.com/openphacts/OPS-Knime- KNIME additional community nodes: 'Trusted Community...

Created: 2015-11-02 | Last updated: 2016-03-29

Credits: User Barbara Zdrazil User Daniela Digles Network-member Open PHACTS

Workflow Use Case B, KNIME workflow (1)

Thumb
Workflow used to obtain data for the research paper ‘The application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to support Drug Discovery Research’, PLoS One. 2014 Dec 18; 9(12):e115460. PMID: 25522365; authored by Joseline Ratnam, Barbara Zdrazil, Daniela Digles, Cuadrado-Rodriguez E, et al. This workflow can be used to retrieve data and perform the analysis described in use case BRequirements:- Knime v2.9- Open PHACTS Knime nodes version 1.0.0 (DON'...

Created: 2014-11-20 | Last updated: 2015-11-03

Credits: User Barbara Zdrazil User Emiliano Cuadrado User Daniela Digles User Lars Richter Network-member Open PHACTS

Workflow Scaffolds_trends_workflow_2 (1)

Thumb
Second part of the workflow for paper "The rise and fall of a scaffold: A trend analysis of scaffolds in the medicinal chemistry literature" by B. Zdrazil and R. GuhaIncludes grouping and filtering steps to retrieve the summary data needed for performing the scaffold trend, bioactivity, and liability analyses.

Created: 2017-06-22

Credits: User Barbara Zdrazil

Workflow Scaffolds_trends_workflow_1 (1)

Thumb
First part of the workflow for paper "The rise and fall of a scaffold: A trend analysis of scaffolds in the medicinal chemistry literature" by B. Zdrazil and R. GuhaIncludes initial filtering steps, extraction of Murcko frameworks, inclusion of journal Impact Factors, and calculation of Z-Scores. The example of oxetane substructure search is also included.

Created: 2017-06-22 | Last updated: 2017-06-22

Credits: User Barbara Zdrazil

Workflow KNIME workflow without hERG labels include... (1)

Thumb
KNIME workflow used to retrieve and process data from Open PHACTS for three targets of interest (hSERT, hDAT, hERG). Further, Murcko scaffolds are computed and selectivity trends towards hSERT and hDAT can be studied. Cutt off's for separating actives/inactives are tailored to the specific target and endpoint.Requirements:- Knime v2.11- Open PHACTS Knime nodes version 1.1.0: https://github.com/openphacts/OPS-Knime- KNIME additional community nodes: 'Trusted Community Contributions (2....

Created: 2016-07-20 | Last updated: 2016-07-20

Credits: User Barbara Zdrazil Network-member Open PHACTS

Workflow KNIME workflow with hERG labels included f... (1)

Thumb
KNIME workflow used to retrieve and process data from Open PHACTS for three targets of interest (hSERT, hDAT, hERG). Further, Murcko scaffolds are computed and selectivity trends towards hSERT and hDAT can be studied. Compounds/scaffold series are flagged by their ability to also inhibit hERG.Requirements:- Knime v2.11- Open PHACTS Knime nodes version 1.1.0: https://github.com/openphacts/OPS-Knime- KNIME additional community nodes: 'Trusted Community Contributions (2.11)': EMBL-EBI No...

Created: 2016-07-20 | Last updated: 2016-07-20

Credits: Network-member Open PHACTS

Results per page:
Sort by: