ADMET Prediction & Drug Candidate Profiling

ADMET reasoning: a drug fails if it can't be absorbed, distributes to wrong tissues, isn't metabolized safely, or isn't excreted. Evaluate each property independently — good absorption doesn't compensate for liver toxicity. The ADME properties determine whether a compound reaches its target at therapeutic concentrations; toxicity determines whether it's safe to do so. Prioritize experimental data (T2) over computational predictions (T3) — ADMETAI predictions are screening tools, not definitive verdicts. When a FAIL is flagged in any toxicity category (hERG, AMES, DILI), treat it as program-limiting until wet-lab data refutes it.

LOOK UP DON'T GUESS: never assume SMILES, CID, or experimental LD50 values — always call PubChem to resolve compound identity before any ADMETAI or PubChemTox call.

Comprehensive pharmacokinetic and toxicity profiling integrating AI-based ADMET predictions, rule-based drug-likeness filters, and experimental benchmarks from curated databases.

When to Use This Skill

Triggers:

• "What are the ADMET properties of [compound]?"
• "Is [drug] likely to cross the blood-brain barrier?"
• "Predict the toxicity of this SMILES: ..."
• "Does [compound] violate Lipinski's rule of five?"
• "Assess the drug-likeness of [molecule]"
• "What are the CYP interactions for [drug]?"
• "Pharmacokinetic profile of [compound]"
• "Is [compound] orally bioavailable?"