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Computational Chemistry and Biology Core Facility

Predictive Drug Absorption, Distribution, Metabolism, Excretion, and Toxicity


The CCB Core can perform early assessment of novel drug candidates by calculating predicted absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties for collections of molecules.  The calculated results can be used to eliminate compounds with unfavorable ADMET characteristics and evaluate proposed structural alterations to improve ADMET properties prior to compound synthesis.  The services include evaluation and prediction of:

  • Aqueous solubility
  • Plasma protein binding
  • Blood-brain barrier penetration
  • CYP2D6 binding
  • Human intestinal absorption
  • Hepatotoxicity
  • Quantitative Structure Toxicity Relationships (QSTR)