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Impact of hERG binding mechanisms on risk prediction

This repository contains source code and data that reproduce the article "The impact of uncertainty in hERG binding mechanism on in silico predictions of drug-induced proarrhythmic risk" by Chon Lok Lei, Dominic Whittaker and Gary Mirams.

Model structures used in this repository

Requirements

The code requires Python (3.5+) and the dependencies listed in requirements.txt.

To setup, navigate to the path where you downloaded this repo and run

$ python3 -m venv env
$ source env/bin/activate
$ pip install -r requirements.txt

Outline

  • data: Contains all the data, including fitting results.
  • methods: Contains all the Python helper modules, classes and functions.
  • models: Model files, contains all the hERG and AP models.
  • protocols: Contains all the voltage clamp protocols.
  • src: Source code for reproducing the results and figures.

Acknowledging this work

If you publish any work based on the contents of this repository please cite (CITATION file):

Chon Lok Lei, Dominic G. Whittaker and Gary R Mirams. (2023).
The impact of uncertainty in hERG binding mechanism on in silico predictions of drug-induced proarrhythmic risk.
British Journal of Pharmacology doi:10.1111/bph.16250