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A Computational Pipeline to Predict Cardiotoxicity:From the Atom to the Rhythm

What is being modeled?
Predict Cardiotoxicity:From the Atom to the Rhythm.
Description & purpose of resource

In a new linkage, we connected atomistic scale information to protein, cell and tissue scales by predicting drug binding affinities and rates from simulation of ion channel and drug structure interactions and then used these values to model drug effects on the hERG channel. Model components were integrated into predictive models at the cell and tissue scales to expose fundamental arrhythmia vulnerability mechanisms and complex interactions underlying emergent behaviors.

Spatial scales
Temporal scales
<10-6 s (chemical reactions)
10-6 - 10-3 s
10-3 - 1 s
1 - 103 s
This resource is currently
mature and useful in ongoing research
a demonstration or a framework to be built upon (perhaps with a sample implementation)
Has this resource been validated?
How has the resource been validated?

Validation with experimental and clinical data:



Can this resource be associated with other resources? (e.g.: modular models, linked tools and platforms)
Which resources?

Can be incorporated into a workflow environment as here:

Key publications (e.g. describing or using resource)
Colleen Clancy
PI contact information
MSM U01HL126273
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