RESEARCH: CANCER
FOLDING PROJECT #18492 PROFILE

This project explores using computer simulations to predict how well drugs dissolve in water versus oil. This 'logP' measurement is important because it affects how well drugs work in the body.

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 liquids.

The partition coefficient describes how much of a substance dissolves in one liquid compared to another. It's important for understanding drug solubility and movement within the body.

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logP

Logarithm of the partition coefficient

logP is a simplified way to express the partition coefficient. A higher logP value indicates a substance is more likely to dissolve in fats rather than water.

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liposolubility

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

Liposolubility is essential for drugs to cross cell membranes and reach their target sites. LogP helps predict a drug's liposolubility.

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bioavailability

The proportion of a drug that reaches the systemic circulation.

Bioavailability refers to how much of a drug actually enters the bloodstream and becomes active in the body. LogP influences bioavailability.

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simulations

Computer-based models used to mimic real-world processes.

Simulations in drug discovery help predict the behavior of molecules and their interactions. Expanded-ensemble simulations are a specific type used for calculating logP.