Impressive work has been completed in recent decades on the transmembrane anion
transport capability of small synthetic transporters from many different structural classes. However,
very few predicting models have been proposed for the fast screening of compound libraries before
spending time and resources on the laboratory bench for their synthesis. In this work, a new
approach is presented which aims at describing the transport process by taking all the steps into
explicit consideration, and includes all possible experiment-derived parameters. The algorithm is
able to simulate the macroscopic experiments performed with lipid vesicles to assess the ion-transport
ability of the synthetic transporters following a non-electrogenic uniport mechanism. While keeping
calculation time affordable, the final goal is the curve-fitting of real experimental data—so, to obtain
both an analysis and a predictive tool. The role and the relative weight of the different parameters
is discussed and the agreement with the literature is shown by using the simulations of a virtual
benchmark case. The fitting of real experimental curves is also shown for two transporters of different
structural type.
