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Q3: Given a target find me all actives aga... (1)
In the Open PHACTS project, we have developed KNIME utility nodes that can be set to automatically leverage the desired content from Open PHACTS web services and simplify the construction of workflow processes. In this workflow we use the these KNIME nodes (which can be down loaded here: https://github.com/openphacts/OPS-Knime ) with the Open PHACTS API call Target Pharmacology with filter minEx-pChembl=5 followed by Compound Pharmacology with minEx-pChembl=0. to answer scientific compe...
Created: 2014-10-22 | Last updated: 2014-10-22
Q1: Give me all oxidoreductase inhibitors ... (2)
A new version of the Open PHACTS drug discovery question 1 workflow (answers the question: Give me all oxidoreductase inhibitors active <100nM in human and mouse) with improvements contributed by Ellert van Koperen. To run workflow the parameters for Human and Mouse in the OPS_Swagger node must be re-entered. They become corrupted upon on export to zip file.
Created: 2014-10-22 | Last updated: 2015-06-02
Q5: For molecules that contain substructur... (1)
This workflow requires the input of a substructure of a chemical as represented as a SMILES string and a class of targets from either the ENZYME or Chembl target classification. It answers one of the scientific use cases (Question 5 see K. Azzaoui et al. Scientific competency questions as the basis for semantically enriched open pharmacological space development. Drug Discov. Today 18 (2013), p. 843-852) that was used as the basis for the development of the Open PHACTS Dis...
Created: 2014-09-29 | Last updated: 2014-09-29