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diff --git a/public/enm-workshop.rst b/public/enm-workshop.rst new file mode 100644 index 0000000..a366e67 --- /dev/null +++ b/public/enm-workshop.rst @@ -0,0 +1,98 @@ +.. |date| date:: + + +============================================================= +Read across toxicity predictions with nano-lazar +============================================================= + +.. class:: center + + Christoph Helma, Denis Gebele, Micha Rautenberg + + in silico toxicology gmbh + + .. image:: http://www.enanomapper.net/sites/all/themes/theme807/logo.png + :align: center + +Requirements for nanoparticle read-across +========================================= + +.. class:: incremental + + - Nanoparticle characterisation + - Toxicity measurements + +eNanoMapper particle characterisation +===================================== + +.. 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 (105 particles) +Toxicity endpoint: Net cell association (A549 cell line) + +Read across procedure +===================== + +.. class:: incremental + + - Identify relevant properties (statistically significant correlation with toxicity: 14 from 30 properties) + - Calculate similarities (weighted cosine similarity with correlation coefficients as weights) + - Identify neighbors (particles with similarity > 0.95) + - Calculate prediction (weighted average from neighbors with similarities as weights) + + Algorithms for feature selection, similarity calculation and predictions may change in the future. + +Future development (I) +====================== + +- Validation of predictions +- Applicability domain/reliability of predictions + +- Accuracy improvements: + + - additional data + - feature selection + - similarity calculation + - predictions (local regression models) + +Future development (I) +====================== + +- Usability improvements: + + - additional data (extension of applicability domain, additional endpoints and chemistries) + - inclusion of ontologies + - inclusion of protein corona characterisation? + - particle characterisation without experimental data + + - descriptor calculation from core and coating chemistries + - ontological descriptors + +nano-lazar +===================== + +:Webinterface: https://nano-lazar.in-silico.ch/predict +:Presentation: https://nano-lazar.in-silico.ch/enm-workshop.html +:Source code: https://github.com/enanomapper/nano-lazar +:Issues: https://github.com/enanomapper/nano-lazar/issues + +Your comments, ideas, recommendations? + |