Tumours behave as moving targets that can evade chemotherapeutic treatments by rapidly acquiring resistance via various mechanisms. In Balaz et al. (2021, Biosystems; 199:104290) we initiated the development of the agent-based open-ended evolutionary simulator of novel drug delivery systems (DDS). It is an agent-based simulator where evolvable agents can change their perception of the environment and thus adapt to tumour mutations. Here we mapped the parameters of evolvable agent properties to the realistic biochemical boundaries and test their efficacy by simulating their behaviour at the cell scale using the stochastic simulator, STEPS. We show that the shape of the parameter space evolved in our simulator is comparable to those obtained by the rational design.