ADMET

ADMET refers to the absorption, distribution, metabolism, excretion, and toxicity properties of a molecule within an organism. Optimizing these properties during early drug discovery is crucial for reducing ADMET problems later in the development process. ADMET descriptors allow you to eliminate compounds with unfavorable ADMET characteristics early on to avoid expensive reformulation later, and to evaluate proposed structural refinements that are designed to improve ADMET properties, prior to resource expenditure on synthesis.

ADMET Descriptors in Discovery Studio 2.0 includes:

• ADMET Absorption : Predicts Human Intestinal Absorption (HIA) after oral administration
• ADMET Aqueous Solubility: Predicts the solubility of each compound in water at 25°C
• ADMET Blood Brain Barrier: Predicts the blood brain barrier penetration of a molecule
• ADMET Plasma Protein Binding: Predicts likelihood that a compound will be highly bound to carrier proteins in the blood
• ADMET CYP2D6 Binding: Predicts cytochrome P450 2D6 enzyme inhibition
• ADMET Hepatotoxicity: Predicts the occurrence of dose-dependent human hepatotoxicity