Pack: Open PHACTS Drug Discovery FAQ Workflows
Title: Open PHACTS Drug Discovery FAQ Workflows
Description
Computational drug discovery using the KNIME workflow engine and the integrated resources of Open PHACTS for answering a number of important frequently asked pharmacology questions. 14 workflows for answering 16 different questions.
Items (14)
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Workflow: Q10:For a given compound, summarize all similar compounds and their activities. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:14:16)
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Workflow: Q11: Retrieve all data for a given list of compounds depicted by their chemical structure (SMILES) with options to match stereochemistry. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:14:01)
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Workflow: Q15: a) Which chemical series have been shown to be active against target X? b) Which new targets have been associated with disease Y? (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:13:55)
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Workflow: Q16:Targets in Parkinson's disease or Alzheimer's disease are activated by which compounds? and Q20: For a given disease, retrieve all targets in the pathway and all active compounds hitting them. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:13:36)
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Workflow: Q18:For pathway X, find compounds that agonize targets assayed in only functional assays with potency <1 µM. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:13:18)
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Workflow: Q19: For the targets in a given pathway, retrieve the compounds that are active with more than one target. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:12:59)
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Workflow: Q1: Give me all oxidoreductase inhibitors active <100 nM in human and mouse (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:15:50)
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Workflow: Q3: Given a target find me all actives against that target. Find/predict polypharmacology of actives (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:15:40)
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Workflow: Q4: For a given interaction profile, give me similar compounds. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:12:49)
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Workflow: Q5: For molecules that contain substructure X, retrieve all bioactivity data in serine protease assays. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:15:59)
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Workflow: Q6:For a specific target family, retrieve all compounds in specific assays (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:15:31)
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Workflow: Q7: For a target, give me all active compounds with the relevant assay data and Q17: For my specific target, which active compounds have been reported in the literature? (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:14:48)
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Workflow: Q8:Identify all known protein-protein interaction inhibitors (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:14:33)
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Workflow: Q9:For a given compound, give me the interaction profile with targets. (Christine Chichester)
Added by Christine Chichester ... more than 1 year ago (2014-11-05 11:14:25)
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