RESEARCH: CANCER
FOLDING PROJECT #18490 PROFILE

This project tries to figure out how well medicines dissolve in water vs. fat using computer simulations. The project relates to a measure called logP, which helps predict if a medicine will work properly in the body.

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 is a scientific term that describes how well a substance dissolves in two different liquids, typically water and oil. It's used to predict the movement of substances across cell membranes and their potential for absorption by the body. In drug development, it's crucial for understanding how drugs will distribute within the body.

logP

Logarithm of the partition coefficient.

logP is a shortened way of writing the logarithm of the partition coefficient. It's used to quantify a drug's lipophilicity, which refers to its ability to dissolve in fats and oils compared to water. A higher logP value indicates greater lipophilicity, often making drugs more easily absorbed but potentially leading to increased toxicity.

lipophilicity

The tendency of a substance to dissolve in lipids (fats) rather than water.

Lipophilicity describes how well a substance dissolves in fats compared to water. It's an important property for drugs because it influences how they are absorbed, distributed, and eliminated by the body. Highly lipophilic drugs tend to be more easily absorbed through cell membranes but can also accumulate in fatty tissues.

bioavailability

The proportion of a drug that reaches systemic circulation in an active form.

Bioavailability refers to the amount of a drug that actually enters the bloodstream and becomes available to act on its target. Factors like solubility, absorption rate, and metabolism can all influence bioavailability.