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Items tagged with "chembl" (7)

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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.

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Workflows (6)

Workflow Query chEMBL for ion channel PCM data (1)

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Created: 2010-03-16

Credits: User Annsofie Anderssson

Workflow SPARQL query for QSAR data (1)

This query collects valuable data such as activity-, assay-, target-id's, confidence values, SMILES, activity values and units for QSAR projects.

Created: 2010-03-16

Credits: User Annsofie Anderssson

Workflow Keyword search against chEMBL (1)

By entergin a keyword to the query this SPARQL query will find targets related to that word. The keyword looks at the provided description about the protein for a match.

Created: 2010-03-24

Credits: User Annsofie Anderssson

Workflow TRPV1 Bioactivity from ChEMBLdb13 and ChEM... (1)

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This workflow allows to extract bioactivity data stored in ChEMBLdb for human TRPV1. Ensure you have installed Chembl and RDKit extensions to run the workflow.

Created: 2016-07-27 | Last updated: 2016-07-27

Credits: User Daria Goldmann

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

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

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Non-Information Resource URI: http://www.myexperiment.org/tags/1846


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