From b614689b3c293be1cbd566f28996e6c3a41f70a3 Mon Sep 17 00:00:00 2001 From: gebele Date: Wed, 9 Aug 2017 12:31:27 +0000 Subject: deleted obsolete files --- presentation/enm-workshop.html | 445 ----------------------------------------- 1 file changed, 445 deletions(-) delete mode 100644 presentation/enm-workshop.html (limited to 'presentation/enm-workshop.html') diff --git a/presentation/enm-workshop.html b/presentation/enm-workshop.html deleted file mode 100644 index f0c6781..0000000 --- a/presentation/enm-workshop.html +++ /dev/null @@ -1,445 +0,0 @@ - - - - - - - -Read across toxicity predictions with nano-lazar - - - - - - - - - - - - - - -
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Read across toxicity predictions with nano-lazar

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Christoph Helma

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in silico toxicology gmbh

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Requirements

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  • Nanoparticle characterisation
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  • Toxicity measurements
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eNanoMapper data import

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  • Nanoparticles imported: 464
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  • Nanoparticles with particle characterisation: 394
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  • Nanoparticles with toxicity data: 167
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  • Nanoparticles with toxicity data and particle characterisation: 160
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eNanoMapper toxicity endpoints

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  • Toxicity endpoints: 41
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  • Toxicity endpoints with more than one measurement value: 22
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  • Toxicity endpoints with more than 10 measurements: 2
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Selected data

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Protein corona dataset Au particles (106 particles) -Toxicity endpoint:

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Read across procedure

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  • Identify relevant fragments (significant correlation with toxicity) -TODO list of fragments, number
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  • Calculate similarities (weighted cosine similarity, correlation coefficients = weights)
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  • Identify neighbors (particles with more than 0.95 similarity)
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  • Calculate prediction (weighted average from neighbors, similarities = weights)
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Future development

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  • Validation of predictions
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  • Applicability domain/reliability of predictions
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  • Accuracy improvements: -- additional data -- feature selection -- similarity calculation -- predictions (local regression models)
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  • Usability improvements: -- additional data (extension of applicability domain, additional endpoints and chemistries) -- inclusion of ontologies -- descriptor calculation directly from core and coating chemistries
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Webinterface

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https://nano-lazar.in-silico.ch/predict

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Your recommendations?

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