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Introduction
------------
Data
----
LOAEL Values
............
Comparison of variances in datasets
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
p-value: 0.4750771581019402
.. image:: loael-variance.svg
Comparison of compounds in both datasets
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
.. image:: loael-dataset-comparison-mmol_kg_day.svg
Correlation between datasets
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
using means
.. image:: loael-dataset-correlation.svg
with "identical" values
r^2: 0.6106457754533314
RMSE: 1.2228212261024438
MAE: 0.801626064534318
Methods
-------
Fingerprints
............
+ OB Fingerprints (add MNA)
- Fingerprint counts
- Physchem Descriptors (OB only?)
Feature selection
.................
+ none
* t-test (nonparam?) (qual)
- correlation (quant)
Similarity calculation
......................
+ tanimoto
* weighted tanimoto
- cosine
- wighted cosine
Regression
..........
+ weighted majority vote
* local linear regression
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