hERG Me Out

A detailed
analysis of the hERG content inside the ChEMBL database
is performed. The correlation between the outcome from binding assays
and functional assays is probed. On the basis of descriptor distributions,
design paradigms with respect to structural and physicochemical properties
of hERG active and hERG inactive compounds are challenged. Finally,
classification models with different data sets are trained. All source
code is provided, which is based on the Python open source packages
RDKit and scikit-learn to enable the community to rerun the experiments.
The code is stored on github (https://github.com/pzc/herg_chembl_jcim).