The screening approach consisted of multiple steps, starting with a conformational screening of the PPCPs, followed by a geometric assessment of the possibility of adsorption for each conformer. Subsequently the PPCP was inserted into the zeolite and upon successful insertion an annealing was performed to sample the configurational adsorption space. Lastly, for a small subset of PPCP-zeolite combinations, Free Energy Perturbation (FEP) simulations were performed to investigate the thermodynamics of adsorption from water. The individual steps are described in detail in the following paragraphs.