RESEARCH: CANCER
FOLDING PROJECT #18495 PROFILE

This project is testing a new computer method to predict how well drugs dissolve in the body. It uses simulations to figure out something called logP, which tells us how much a drug likes water versus fat. This helps scientists develop better medicines.

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 substance's solubility in two immiscible liquids.

The partition coefficient describes how easily a substance dissolves in two different solvents, like water and oil. It's a crucial factor in understanding how drugs move through the body because it influences their absorption and distribution.

logP

The logarithm of the partition coefficient.

logP is a simplified way to express the partition coefficient. A higher logP value means a substance is more soluble in fat-like environments, which can affect how well a drug is absorbed by the body.

lipophilicity

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

Lipophilicity is the property of being soluble in fats. Drugs that are more lipophilic can cross cell membranes more easily, which is important for their ability to reach their target sites in the body.

bioavailability

The proportion of a drug that reaches the bloodstream after administration.

Bioavailability refers to how much of a drug actually makes it into the bloodstream and can have an effect. Factors like solubility and absorption affect bioavailability.