Predicting drug absorption by computational methods
Keywords: absorption, active transport, automatic scaling, bioavailability, computational alerts, efflux, mechanistic simulation. ACAT models, metabolism, oral absorption, simulationSoftware: GastroPlus®Division: Simulations PlusPublication: Methods and Principles in Medicinal Chemistry
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
