RESEARCH: CANCER
FOLDING PROJECT #18491 PROFILE

This project looks at how computer simulations can predict how well medicines dissolve in water versus oil. This is important because the way a drug dissolves affects how it works in your body. The project uses special computer models called 'expanded-ensemble' to make these predictions.

Note: This TLDR is a simplication and may not be 100% accurate.

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..

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partition coefficient

A measure of a substance's solubility in two immiscible solvents.

The partition coefficient describes how well a substance dissolves in both water (polar) and oil (non-polar). It's a crucial factor in determining a drug's effectiveness because it influences how easily the drug moves through the body.

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logP

Logarithm of the partition coefficient

logP is a shortened way to represent the logarithm of the partition coefficient. It's used to quantify how lipophilic (fat-soluble) a substance is. A higher logP value indicates greater lipophilicity.

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lipophilicity

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

Lipophilicity describes how well a molecule dissolves in fats. This property is important for drug development because it affects how a drug moves through the body and interacts with cells.

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bioavailability

The proportion of a drug that reaches the bloodstream.

Bioavailability refers to how much of a drug is absorbed into the bloodstream after administration. Factors like solubility and lipophilicity can influence bioavailability.

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expanded-ensemble (EE) simulations

A type of computer simulation used to predict molecular properties.

Expanded-ensemble (EE) simulations are computational methods used to study the behavior of molecules. They can be applied in drug discovery to estimate properties like partition coefficients.