Clearance, AstraZeneca

Dataset Description

Drug clearance is defined as the volume of plasma cleared of a drug over a specified time period and it measures the rate at which the active drug is removed from the body. This is a dataset curated from ChEMBL database containing experimental results on intrinsic clearance, deposited from AstraZeneca. It contains clearance measures from two experiment types, hepatocyte and microsomes. As many studies [2] have shown various clearance outcomes given these two different types, we separate them.

Task Description

Regression. Given a drug SMILES string, predict the activity of clearance.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='Clearance_Hepatocyte_AZ')

# Access the data
df = data.get_data()
print(df.head())

# Get train/val/test splits
split = data.get_split()
print(split)

References

• [1] AstraZeneca. Experimental in vitro Dmpk and physicochemical data on a set of publicly disclosed compounds (2016)
• [2] Di, Li, et al. “Mechanistic insights from comparing intrinsic clearance values between human liver microsomes and hepatocytes to guide drug design.” European journal of medicinal chemistry 57 (2012): 441-448.