ADMET Prediction in Drug Discovery

Why ADMET Matters

More than 40 % of drug candidates fail in clinical trials due to poor pharmacokinetics or safety profiles. Early ADMET filtering using computational tools reduces this costly attrition.

Key ADMET Parameters

Absorption

• Lipophilicity (LogP) ?1 to +5 (Lipinski Rule of 5).
• Topological polar surface area (TPSA)140 Ų for oral bioavailability.
• Caco-2 permeability

Distribution

• Volume of distribution (Vd)
• Plasma protein binding (PPB)

Metabolism

• CYP450 isoform inhibition

Excretion

• Renal clearance
• Hepatic extraction ratio

Toxicity

• hERG channel inhibition
• Ames mutagenicity
• Acute oral toxicity (LD??)

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