Physicochemical Parameters Affecting the ADMET of Drugs
Summary
ADMET (absorption, distribution, metabolism, excretion and toxicity) pharmacokinetic prediction method is a very important approach in drug design and drug screening.- Author Name: Tylor
What Is MADMET Prediction?
ADMET (absorption, distribution, metabolism, excretion and toxicity) pharmacokinetic prediction method is a very important approach in drug design and drug screening. Early studies on the properties of drugs in ADMET mainly focused on human-derived or humanized tissue functional proteins as drug targets. Combined with in vitro research techniques and computer simulation, scientists study the interaction between drugs and in vivo biophysical and biochemical barrier factors. Alfa Chemistry can predict ADME parameters and pharmacokinetic properties by calculating the physical and chemical indicators of one or more small molecules. We also study the drug-like properties and pharmacochemical friendliness to support your drug discovery.
Application of ADMET Prediction
- Significantly improve the success rate of drug development by solving the problem of species differences
- Reduce drug development costs
- Reduce drug toxicity and side effects
- Guide the rational use of drugs in clinical practice
Physicochemical Parameters Affecting the ADMET of Drugs
Lipophilicity
Lipophilicity is a physical and chemical parameter that must be considered when developing new drugs, and it has a significant impact on the pharmacokinetic properties. For example, the targets of neurotransmitter pathways and some targets in cells usually need to be combined with lipophilic agonists to achieve the desired effect. At Alfa Chemistry, we can automatically calculate and measure the degree of water solubility, lipophilicity and ionization.
Hydrogen bonding
Hydrogen bonding is considered to be the driving factor that has a significant effect on the biological activity of the compound. Our experts can quantify the strength of hydrogen bonds by establishing a QSAR model.
Solubility
The amount of low-soluble drugs enters the blood circulation is small, so it cannot provide the necessary efficacy. We therefore perform various calculations to predict solubility and improve drug absorption.
Permeability
Penetrating drugs mainly cross the biological barrier including the intestinal epithelium and the blood-brain barrier (BBB) through passive diffusion mechanisms. We accurately predict the membrane permeability of the drug through the lipophilic distribution, molecular size, and HB binding capacity of the drug.
