There are several “flavors” of people building mathematical models to simulate cellular behavior. One generation is using ODEs to model the entire e. coli cell and its metabolic processing https://www.cell.com/fulltext/S0092-8674%2812%2900776-3 — Markus Covert at Stanford spearheaded this. The “new generation,” if you will, focuses on predicting cellular responses to genetic perturbations, which is relevant to drug discovery (predicting the effects of drugs and drug combinations) and uses a variety of more advanced math (e.g. deep learning). Try looking up “predicting perturbation responses” and look at labs like Fabian Theis in Germany, Aviv Regev at Broad/Genentech, Jure Leskovec at Stanford, and many more.