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QSAR and ADME.

Corwin Hansch1, Albert Leo, Suresh Babu Mekapati

  • 1Pomona College, Department of Chemistry, Claremont, CA 91711, USA. atessier@pomona.edu

Bioorganic & Medicinal Chemistry
|May 26, 2004
PubMed
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Predicting drug absorption, distribution, metabolism, and elimination (ADME) properties using quantitative structure-activity relationships (QSAR) can lower development costs. While useful, accurate in silico ADME prediction remains a future goal.

Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Pharmacokinetics

Background:

  • Drug development costs can be reduced by predicting ADME properties from drug candidate structures.
  • Quantitative Structure-Activity Relationship (QSAR) models are crucial for understanding drug behavior.
  • ADME properties describe how organic compounds interact with biological systems.

Purpose of the Study:

  • To illustrate the practical application of ADME properties in describing organic compound interactions.
  • To evaluate the utility of Caco-2 cells and octanol/water partition coefficient in ADME prediction.
  • To assess the current state and future prospects of in silico ADME prediction.

Main Methods:

  • Utilized a database of 10,700 QSAR models.

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  • Employed comparisons to demonstrate ADME principles.
  • Investigated Caco-2 cell models for absorption prediction.
  • Focused on the octanol/water partition coefficient as a key parameter.

    • Main Results:

    • QSAR models provide practical insights into ADME properties.
    • Caco-2 cells are effective for modeling drug absorption.
    • The octanol/water partition coefficient is a highly versatile parameter for ADME assessment.
    • Current in silico ADME prediction capabilities are limited.

    Conclusions:

    • ADME property prediction using QSAR is valuable for drug development.
    • Octanol/water partition coefficient is a key predictor of compound behavior in biological systems.
    • Fully in silico ADME prediction is not yet feasible but is an active area of research.