ADMET Prediction (ADMET)

Computational methods to predict Absorption, Distribution, Metabolism, Excretion, and Toxicity properties of drug candidates in silico before synthesis and testing. ADMET models use molecular descriptors, fingerprints, and machine learning trained on experimental datasets. Early ADMET filtering dramatically reduces attrition in drug development by eliminating compounds with poor pharmacokinetic or safety profiles.

Примеры

• SwissADME — free web tool for ADME property prediction
• pkCSM — machine learning server for PK and toxicity prediction
• Derek Nexus (Lhasa) — knowledge-based toxicity prediction