Referenced in: none

Automatically associated channels: Kv11.1

Title: hERG me out.

Authors: Paul Czodrowski

Journal, date & volume: J Chem Inf Model, 2013 Sep 23 , 53, 2240-51

PubMed link: http://www.ncbi.nlm.nih.gov/pubmed/23944269

Abstract
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).