Current Approaches of Building Mechanistic Pharmacodynamic Drug-Target Binding Models

Methods Mol Biol. 2022:2385:1-17. doi: 10.1007/978-1-0716-1767-0_1.


Mechanistic pharmacodynamic models that incorporate the binding kinetics of drug-target interactions have several advantages in understanding target engagement and the efficacy of a drug dose. However, guidelines on how to build and interpret mechanistic pharmacodynamic drug-target binding models considering both biological and computational factors are still missing in the literature. In this chapter, current approaches of building mechanistic PD models and their advantages are discussed. We also present a methodology on how to select a suitable model considering both biological and computational perspectives, as well as summarize the challenges of current mechanistic PD models.

Keywords: Differential equations; Drug–target binding kinetics; Mathematical biology; Mechanistic models; Model selection; Occupancy–efficacy relationship; PK-PD simulation tools; Parameter estimation; Pharmacodynamics.

MeSH terms

  • Dose-Response Relationship, Drug
  • Drug Delivery Systems
  • Drug Design
  • Drug Interactions
  • Models, Biological*
  • Phagocytosis
  • Pharmaceutical Preparations


  • Pharmaceutical Preparations