RESEARCH: CANCER
FOLDING PROJECT #18494 PROFILE

This project is trying out new computer methods to figure out how well drugs dissolve in water and fats. This information, called logP, helps predict if a drug will work in the body. By using powerful simulations, researchers hope to make designing new medicines faster and easier.

A key challenge in computational drug discovery is developing and testing methods to predict experimental partition coefficients for the relative solubility of organic molecules in aqueous vs.

non-polar media.

The logarithm of the partition coeffient, logP, is an important predictor of lipophilicity, which dictates the bioavailability of drugs.

This CPU project is testing expanded-ensemble (EE) simulations as a method for the calculation of logP..

partition coefficient

A measure of a molecule's solubility in oil vs. water.

The partition coefficient describes how well a substance dissolves in fats (oil) compared to water. This is important for drugs because it affects how they move through the body and reach their target tissues.

logP

Logarithm of the partition coefficient

logP is a shortened way to write the logarithm of the partition coefficient. It's a useful measure because it quantifies how 'fat-loving' or 'water-loving' a molecule is.

lipophilicity

The tendency of a substance to dissolve in fats and oils.

Lipophilicity describes how easily a molecule dissolves in fats. It's important for drug development because it affects how drugs are absorbed, distributed, and eliminated from the body.

bioavailability

The amount of a drug that reaches the bloodstream.

Bioavailability refers to how much of a drug actually enters your bloodstream after you take it. This is important because the amount of drug in your blood determines its effectiveness.