Predicting drug absorption by computational methods

Authors: Bolger MB, Gilman TM, Fraczkiewicz R, Steere B, Woltosz WS
Publication: Methods and Principles in Medicinal Chemistry
Keywords: absorption, active transport, automatic scaling, bioavailability, computational alerts, efflux, mechanistic simulation. ACAT models, metabolism, oral absorption, simulation
Software: GastroPlus®
Division: Simulations Plus

Summary

This chapter contains sections titled:

  • Introduction: Simulation Studies Relevant to Oral Absorption
  • Background
  • Use of Rule‐Based Computational Alerts in Early Discovery
  • Mechanistic Simulation (ACAT models) in Early Discovery
    • Automatic Scaling of k′a as a Function of Peff, pH, and log D
    • Mechanistic Correction for Active Transport and Efflux
  • Mechanistic Simulation of Bioavailability (Drug Development)
  • Conclusions

By Michael B Bolger, Robert Fraczkiewicz, Walt S Woltosz