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diff --git a/presentation/enm-workshop.rst b/presentation/enm-workshop.rst new file mode 100644 index 0000000..7adae46 --- /dev/null +++ b/presentation/enm-workshop.rst @@ -0,0 +1,57 @@ +# Nanoparticle read across toxicity predictions with nano-lazar + +# Requirements + +- Nanoparticle characterisation +- Toxicity measurements + +# eNanoMapper data import + +Nanoparticles imported: 464 +Nanoparticles with particle characterisation: 394 +Nanoparticles with toxicity data: 167 +Nanoparticles with toxicity data and particle characterisation: 160 + +# eNanoMapper toxicity endpoints + +.. alles ohne falsch? zugewiesene protein corona tox endpoints +Toxicity endpoints: 41 +Toxicity endpoints with more than one measurement value: 22 +Toxicity endpoints with more than 10 measurements: 2 + +# Selected data + +Protein corona dataset Au particles (106 particles) +Toxicity endpoint: + +# Read across procedure + +- Identify relevant fragments (significant correlation with toxicity) + TODO list of fragments, number +- Calculate similarities (weighted cosine similarity, correlation coefficients = weights) +- Identify neighbors (particles with more than 0.95 similarity) +- Calculate prediction (weighted average from neighbors, similarities = weights) + +# Future development + +- Validation of predictions +- Applicability domain/reliability of predictions + +- Accuracy improvements: + - additional data + - feature selection + - similarity calculation + - predictions (local regression models) + +- Usability improvements: + - additional data (extension of applicability domain, additional endpoints and chemistries) + - inclusion of ontologies + - Descriptor calculation directly from core and coating chemistries + +# Webinterface + +Your recommendations? + +# Source code + +https://github.com/opentox/nano-lazar |