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.. |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
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