Abstract
The ATR (ataxia telangiectasia mutated and rad3-related kinase) inhibitor AZD6738 is an anti-cancer drug that potentially hinders tumour proliferation by targeting cellular DNA damage responses. In this study, we combine a systems pharmacology approach with an agent-based modelling approach to simulate AZD6738 treatment responses in silico. The mathematical model is governed by a set of empirically observable rules. By adjusting only the rules, whilst keeping the fundamental mathematical framework and model parameters intact, the mathematical model can first be calibrated by in vitro data and thereafter be used to successfully predict treatment responses in human tumour xenografts in vivo qualitatively, and quantitatively up to approximately 10 days post tumour injection.