Pharmacological dataset on drug-induced TdP risk assessment

A manually collected dataset that investigates the proarrhythmic risk of 109 drugs using parameters obtained from biophysical models. The dataset defines 4 torsade de pointes (TdP) risk categories in the parameter “class”.  For each of 109 drugs, IC50 values and Hill coefficients (h) for INa, INaL, IKr, Ito, ICaL, IK1, and IKs and human effective free therapeutic plasma concentration (EFTPC) were obtained (Llopis-Lorente et al., 2020). Detailed description follows. A dash in the dataset means that no value was found publicly available, thus it was considered that the drug effect on that current was negligible. The dataset can be used (and is important) while studing causal discovery methods to infer ion channels selection for the drug-induced TdP risk

Summary: 

Size of dataset: 109 x 16

Task: Causal Discovery

Data Type: Mixed

Dataset Scope: Standalone

Ground Truth: Unknown

Temporal Structure: Static

License: TBD

Missing Values: Yes

Features:

Class - class of the drug according to the torsade de pointes (TdP) is a life-threatening arrhythmia characterised by a gradual change in the amplitude and twisting of the QRS complexes.  Class 1 (known risk of TdP), class 2 (possible risk of TdP), class 3 (conditional risk of TdP), class 4 (drugs with a lack of evidence of TdP).

EFTPC —effective free therapeutic plasma concentration, defined as the drug concentration in the plasma required to produce the desired therapeutic effect in the body.

IC50- value that represents the minimal concentration of a drug that is required for 50% inhibition in vitrovalues (given in nm).

hIKr, hINa,hINaL, hICaL, hIKs, hIK1, hIto - Hill coefficients of the currents.

Files: 

med_file.csv: dataset

medications_description.Rmd: R executable summary of med_file.csv

medications_description.html: html rendering of medications_description.Rmd