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Showing 4527 results. Use the filters on the left and the search box below to refine the results.
Taverna 2
Uploader
4308?size=60x60 Th Kasikrit Damkliang

Workflow 8_nested_workflows (1)

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8_nested_workflows

Created: 2017-09-11

Credits: User Kasikrit Damkliang

Taverna 2
Uploader
4308?size=60x60 Th Kasikrit Damkliang

Workflow H1-2-H4-SLEEPDEMO (1)

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H1-2-H4-SLEEPDEMO

Created: 2017-09-11

Credits: User Kasikrit Damkliang

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4465?size=60x60 Gb Pablo Carbonell
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Blob Pathway example for Selenzyme

Created: 2017-08-18 08:35:57 | Last updated: 2017-08-23 11:13:20

Credits: User Pablo Carbonell

License: Creative Commons Attribution-Share Alike 3.0 Unported License

Example of an input file containing information about a metabolic pathway to query the KNIME workflow for Selenzyme, an enzyme selection tool for pathway design.The file contains a list of reactions or generic reactions expressed in SMILES or SMARTS (SMIRKS) format. In the example, the list of reactions correspond to the different steps of a biosynthetic pathway.

File type: text/csv

Comments: 0 | Viewed: 47 times | Downloaded: 19 times

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4465?size=60x60 Gb Pablo Carbonell
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Pack Selenzyme


Created: 2017-08-18 08:23:47 | Last updated: 2017-08-23 11:12:00

Enzyme selection workflow for pathway design

2 items in this pack

Comments: 0 | Viewed: 49 times | Downloaded: 24 times

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Uploader
Avatar Fr Thomas Duigou
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Blob Aminoglycosides-Data

Created: 2017-06-30 17:09:48 | Last updated: 2017-07-03 08:19:12

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0-Mods-iQSAR

License: Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License

Data to be used with the RetroPath2.0-Mods-iQSAR and QSAR-model-aminoglycosides workflows for the "search for molecules maximizing biological activities" use case:- Source and Rules input.- Pre-generated Results.- Training set for building the QSAR of the antibacterial activity.

File type: application/x-zip-compressed

Comments: 0 | Viewed: 56 times | Downloaded: 30 times

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KNIME
Uploader
Avatar Fr Thomas Duigou

Workflow QSAR-model-aminoglycosides (2)

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The workflow build a QSAR model with LOO cross-validation for antibacterial activities of aminoglycosides structures using RDKit fingerprints and random forest. See [1] for details. Antibacterial activities were compiled from Setny et al, JCIM, 2009. How to useSee instructions embedded in the workflow.Usage specificationsThe workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.Licence: CC BY-NC-SAThis work is licensed under the Creative Commons Attribution-NonCo...

Created: 2017-06-30 | Last updated: 2017-12-19

Credits: User Thomas Duigou Network-member BioRetroSynth

KNIME
Uploader
Avatar Fr Thomas Duigou

Workflow RetroPath2.0-Mods-iQSAR (2)

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The workflow allows one to search chemical structures in the chemical space optimizing biological activites. See [1] for details. How to useSee instructions embedded in the workflow.Usage specificationsThe workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.Licence: CC BY-NC-SAThis work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/...

Created: 2017-06-30 | Last updated: 2017-12-19

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0 - a retrosynthesis workflow with tutorial and example data

Uploader
Avatar Fr Thomas Duigou
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Blob Monomers-Data

Created: 2017-06-30 17:01:24 | Last updated: 2017-10-12 13:47:22

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0-Mods-isomer-transformation

License: Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License

Data to be used with the RetroPath2.0-Mods-isomer-augmentation and QSAR-model-Tg-prediction workflows for the monomer enumeration use case:- Source and Rules input.- Pre-generated Results.- Training set for building the QSAR of the glass transition temperature.

File type: application/x-zip-compressed

Comments: 0 | Viewed: 70 times | Downloaded: 30 times

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Avatar Fr Thomas Duigou
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Blob Alkane-Enumeration-Data

Created: 2017-06-30 16:57:41 | Last updated: 2017-10-12 13:45:28

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0-Mods-isomer-transformation

License: Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License

Data to be used with the RetroPath2.0-Mods-isomer-transformation workflow for the alkane enumeration use case:- Source and Rules input.- Pre-generated Results.

File type: application/x-zip-compressed

Comments: 0 | Viewed: 55 times | Downloaded: 38 times

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KNIME
Uploader
Avatar Fr Thomas Duigou

Workflow QSAR-model-Tg-prediction (2)

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The workflow (i) build a QSAR model for Tg prediction with LOO cross-validation and (ii) predict the Tg for enumerated isomers. See [1] for details. Tg values were compiled from Brown et al, JCIM, 2006. How to useSee instructions embedded in the workflow.Usage specificationsThe workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.Licence: CC BY-NC-SAThis work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. T...

Created: 2017-06-30 | Last updated: 2017-12-19

Credits: User Thomas Duigou Network-member BioRetroSynth

KNIME
Uploader
Avatar Fr Thomas Duigou

Workflow RetroPath2.0-Mods-isomer-transformation (2)

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The workflow allows one to enumerate isomers of chemical structure(s) using the isomer transformation algorithm. See [1] for details. How to useSee instructions embedded in the workflow.Usage specificationsThe workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.Licence: CC BY-NC-SAThis work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licen...

Created: 2017-06-30 | Last updated: 2017-12-19

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0 - a retrosynthesis workflow with tutorial and example data

Uploader
Avatar Fr Thomas Duigou
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Blob Isomer-augmentation-Data

Created: 2017-06-30 16:49:46 | Last updated: 2017-06-30 17:12:54

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0-Mods-isomer-augmentation

License: Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License

Data to be used with the RetroPath2.0-Mods-isomer-augmentation workflow:- Source and Rules input.- Pre-generated Results.

File type: application/x-zip-compressed

Comments: 0 | Viewed: 59 times | Downloaded: 38 times

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KNIME
Uploader
Avatar Fr Thomas Duigou

Workflow RetroPath2.0-Mods-isomer-augmentation (2)

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The workflow allows one to enumerate isomers using the isomer augmentation algorithm. See [1] for details. How to useSee instructions embedded in the workflow.Usage specificationsThe workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.Licence: CC BY-NC-SAThis work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/.Koch M, D...

Created: 2017-06-30 | Last updated: 2017-12-19

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0 - a retrosynthesis workflow with tutorial and example data

KNIME
Uploader
4267?size=60x60 Barbara Zdrazil

Workflow Scaffolds_trends_workflow_2 (1)

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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

KNIME
Uploader
4267?size=60x60 Barbara Zdrazil

Workflow Scaffolds_trends_workflow_1 (1)

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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

Creator
4267?size=60x60 Barbara Zdrazil
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Pack Workflows for scaffold trend analyses


Created: 2017-06-22 13:01:47 | Last updated: 2018-06-14 09:37:37

These two KNIME workflows were used to process the raw data (retrieved via sql query from ChEMBL) in order to retrieve the final data for scaffold trend analyses as described in the paper: "The rise and fall of a scaffold: A trend analysis of scaffolds in the medicinal chemistry literature" by B. Zdrazil and R. Guha, Journal of Medicinal Chemistry, 2018, 61 (11), pp 4688-4703.

2 items in this pack

Comments: 0 | Viewed: 42 times | Downloaded: 24 times

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Taverna 2
Uploader
Avatar De Christian S.

Workflow Color auto balancing (1)

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Color auto balancing of RGB image

Created: 2017-05-02

Credits: User Christian S.

Taverna 2
Uploader
3655?size=60x60 Nl Magnus Palmblad

Workflow searchPublications_and_MapAffil (1)

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This is a workflow for spatiotemporal analysis of literature indexed in PubMed. The workflow takes an arbitrary Europe PMC search query, calls the Europe PMC Web service searchPublications and extracts the publication year and PubMed ID from the results. The first author affiliation is then geoparsed by the MapAffil Web server to get latitude and longitudes. The coordinates are then concatenated together with the publication year, to produce a single list of publication years, latitudes and ...

Created: 2017-04-19

Credits: User Magnus Palmblad

Taverna 2
Uploader
3655?size=60x60 Nl Magnus Palmblad

Workflow profilePublications_over_time (1)

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This workflow takes a list of arbitrary Europe PMC search queries and generates the corresponding profiles of the number of matching publications per publication year.

Created: 2017-04-19

Credits: User Magnus Palmblad

Uploader
4450?size=60x60 In Drkrish...
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Blob Oxcarbazepine by HPLC Method

Created: 2017-04-12 10:18:08

Credits: User Drkrishnasarmapathy

License: Creative Commons Attribution-Share Alike 3.0 Unported License

~Oxcarbazepine is in a class of drug called anticonvulsants. It inhibits unusual electrical activity in the brain. Oxcarbazepine may help control seizures, but it does not cure the disease. However, this medication is also used for treatment of epilepsy. Oxcarbazepine HPLC chromatography determination method was developed to quantify the quality of the synthesized drug. The developed method was then validated for the determination of Oxcarbazepine The separation was achieved in a octylsilyl s...

File type: Adobe PDF

Comments: 0 | Viewed: 32 times | Downloaded: 5 times

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RapidMiner
Uploader
Avatar Afzal Muhammad

Workflow Quality Recognition Model (QRM) (1)

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Quality Recognition Model (QRM) is a SVM-based Machine Learning supervised classification model that assigns label to the evidentiary documents on the basis of rigorousness of the contents. It assigns the label Rigor if the document is of quality otherwise assigns the Non-Rigor. It uses two type of features: data and metadata. Data features include title and abstract while the metadata features include MeSH terms and publication type.

Created: 2017-03-11

Uploader
Avatar Pharmnography PIS
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Blob Circle of Hygeia Meets Innovation For the Millennial...

Created: 2017-03-01 12:54:26

Credits: User Pharmnography PIS

License: Creative Commons Attribution-Share Alike 3.0 Unported License

It is an interactive and innovative, easy access and official website of the Circle of Hygeia suitable for the aspiring millennial pharmacy students of the University of Makati.

File type: Adobe PDF

Comments: 0 | Viewed: 27 times | Downloaded: 1 time

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Avatar Pharmnography PIS
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Blob Phytochemical Screening of Rain Tree

Created: 2017-03-01 10:36:56

Credits: User Pharmnography PIS

License: Creative Commons Attribution-Share Alike 3.0 Unported License

The objective of this study is to know the active constituent of Albizia saman and to knowwhat are the indications or uses by phytochemical screening. Before our study began we didsome researches about our plant sample, Albizia saman.First we do the authentication to know the scientific name of the plant. And we do themoisture determination to determine the moisture content of the plant drugs sample andunderstand it’s significant. Also we did drug extraction; we use the maceration metho...

File type: Adobe PDF

Comments: 0 | Viewed: 37 times | Downloaded: 1 time

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DATAVIEW
Uploader
3300?size=60x60 Shiyong Lu

Workflow A Montage workflow in DATAVIEW. (1)

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A sample workflow that implements the Montage workflow in DATAVIEW.

Created: 2017-02-22 | Last updated: 2017-02-22

Credits: User Shiyong Lu

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4440?size=60x60 Ua Yaroslav Zaitsev
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Blob Superlight synthetic cannabinoids.

Created: 2017-02-20 18:34:05

Credits: User Yaroslav Zaitsev

License: No license

Superlight sinthetic cannabinoids, design of cannabinoid terpenes nature. 

File type: Trident (Package)

Comments: 0 | Viewed: 14 times | Downloaded: 5 times

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Funded by: BioVeL, EPSRC, JISC, Microsoft

Affiliates: myGrid, Taverna, BioCatalogue
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