vCOMBAT

vCOMBAT simulates drug–target binding kinetics and resultant bacterial population dynamics to predict antibiotic effects and support rational dosing strategies.

Key Features:

• Personalized computational models: Enables construction of computational models parameterized by specific antibiotics and bacterial targets to simulate drug–target interactions.
• Integration of clinical drug concentration data: Incorporates clinical drug concentration time courses into mechanistic pharmacodynamic and binding-kinetic models to increase realism of simulations.
• Mechanistic model extension: Extends mechanistic binding-kinetic and pharmacodynamic frameworks to represent target binding kinetics and their effects on bacterial populations.
• Visualization of bacterial killing dynamics: Produces visual predictions of bacterial killing dynamics under different dosing regimens.

Scientific Applications:

• Rational dosing regimen design: Simulates antibiotic–target interactions and bacterial responses to inform dosing strategies that maximize efficacy and minimize resistance risk.
• Study of Rifampicin effects on Tuberculosis (TB): Models Rifampicin target-binding kinetics and population-level responses in Mycobacterium tuberculosis to evaluate treatment effects.
• Bridging experimental and clinical data: Links experimental or clinical drug concentration data with mechanistic models to support hypothesis testing and treatment strategy evaluation.

Methodology:

Extension of mechanistic binding-kinetic and pharmacodynamic models with incorporation of user-provided clinical drug concentration time courses and bacterial parameters, followed by numerical simulation of drug–target binding kinetics and bacterial population dynamics.