For each set of generated compounds, the tumor volume over time was simulated with the same dosing scheme used in the simulations in Voronova et al. of anti-PD-L1 mAb at 5 mg/kg twice-weekly and AZD4635 50 mg/kg twice daily. The system was simulated for 30 days (starting from tumor inoculation), with drug dosing between 7 and 22 days.