ADMET Analysis
ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis is a set of processes used to evaluate the pharmacokinetic properties and the toxicity of a drug candidate. The goal of ADMET analysis is to identify potential issues that may affect the efficacy or safety of a drug candidate, and to optimize the drug design.
The different processes that make up ADMET analysis are:
- Absorption: This process evaluates how well a drug is absorbed into the bloodstream after it is administered. Factors that can affect absorption include the route of administration, the solubility and stability of the drug, and the presence of other drugs or food.
- Distribution: This process evaluates how well a drug is distributed throughout the body. Factors that can affect distribution include the drug’s solubility, protein binding, and the blood flow to different organs.
- Metabolism: This process evaluates how a drug is metabolized by the body. Factors that can affect metabolism include the presence of enzymes that can break down the drug, and the presence of other drugs that can interact with the metabolism of the test drug.
- Excretion: This process evaluates how a drug is eliminated from the body. Factors that can affect excretion include the drug’s solubility, protein binding, and the ability of the kidneys and liver to filter and eliminate the drug.
- Toxicity: This process evaluates the potential toxic effects of the drug. Factors that can affect toxicity include the chemical structure of the drug, the dose, the duration of exposure, the route of administration, and the population exposed.
ADMET analysis is an important step in the drug development process, as it can identify potential issues that may affect the efficacy or safety of a drug candidate. This allows for optimization of the drug design, and also for the prediction of the pharmacokinetics properties and toxicity before clinical trials.
BOILEDEgg analysis
“BOILED Egg” analysis is a computational approach to predict the pharmacokinetic and toxicological properties of a compound based on its chemical structure. BOILED Egg is an acronym that stands for Bioavailability, Oral bioavailability, Intestinal permeability, Lipophilicity, Efflux, and Genotoxicity. This approach uses a combination of in silico methods and machine learning techniques to predict the ADMET-SAR properties of a compound.
- Bioavailability: This process evaluates the fraction of the drug that reaches the systemic circulation after administration. Factors that can affect bioavailability include the solubility and stability of the drug, the route of administration and the presence of other drugs or food.
- Oral bioavailability: This process evaluates the fraction of the drug that reaches the systemic circulation after oral administration.
- Intestinal permeability: This process evaluates the ability of the drug to cross the intestinal barrier.
- Lipophilicity: This process evaluates the solubility of the drug in lipids.
- Efflux: This process evaluates the ability of the drug to be transported out of the cell by efflux transporters.
- Genotoxicity: This process evaluates the potential of the drug to cause genetic damage.
The results of BOILED Egg analysis are used to identify potential issues that may affect the efficacy or safety of a drug candidate, and to optimize the drug design. However, it’s important to note that the results of BOILED Egg analysis are based on computational models, and they need to be validated experimentally to confirm their accuracy.
