2020 Workshop on Cell Fate Determination: Intersection at Multiscale Modeling and Experiments
The NSF-Simons Center for Multiscale Cell Fate
A Computational Pipeline to Predict Cardiotoxicity:From the Atom to the Rhythm
Rationale: Drug-induced proarrhythmia is so tightly associated with prolongation of the QT interval that QT prolongation is an accepted surrogate marker for arrhythmia.
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
molecular
cellular
tissue
organ
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?
Yes
How has the resource been validated?
Can this resource be associated with other resources? (e.g.: modular models, linked tools and platforms)
Yes
Which resources?
Can be incorporated into a workflow environment as here:
Key publications (e.g. describing or using resource)
DOI link to publication describing this resource
Link to resource
Collaborators
Colleen Clancy
PI contact information
ceclancy@ucdavis.edu
Keywords
MSM U01HL126273
R01HL128537
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Mentors
Ahmet Erdemir
Associate Staff (Associate Professor equivalent), Department of Biomedical Engineering, Lerner Research Institute, Cleveland Clinic