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diff --git a/presentation/enm-workshop.rst b/presentation/enm-workshop.rst new file mode 100644 index 0000000..26a3524 --- /dev/null +++ b/presentation/enm-workshop.rst @@ -0,0 +1,89 @@ +.. |date| date:: + + + +============================================================= +Read across toxicity predictions with nano-lazar +============================================================= + +.. class:: center + + Christoph Helma + + in silico toxicology gmbh + + .. image:: http://www.enanomapper.net/sites/all/themes/theme807/logo.png + :align: center + +Requirements +============ + +- Nanoparticle characterisation +- Toxicity measurements + + +eNanoMapper data import +======================= + +.. class:: incremental + + - Nanoparticles imported: 464 + - Nanoparticles with particle characterisation: 394 + - Nanoparticles with toxicity data: 167 + - Nanoparticles with toxicity data and particle characterisation: 160 + + +eNanoMapper toxicity endpoints +============================== + +.. class:: incremental + +- 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 +===================== + +.. class:: incremental + +- 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 +============ + +https://nano-lazar.in-silico.ch/predict + +Your recommendations? + +Source code +=========== + +https://github.com/opentox/nano-lazar |