The project is focused on basic researches concerning a possibility of creation of supramolecular structures and associates on the basis of nanodimensional cluster polyoxomolybdates and studying their sorption, transport properties. Thermodynamic parameters, the kinetics of interaction of low-molecular organic compounds, polymeric molecules, surface and biologically active agents with polyoxomolybdates with keplerate and toroidal structure were studied during the researches. Transport characteristics are understood in this case as diffusive and electrodiffusive parameters of transfer of substances in porous clusters, compositions on their basis and also transport of associates in liquid, solid biological environments, native membranes. The functionalization of nanoclusters and modifying of their surface (in particular, purposeful creation of polar or unpolar properties), receiving associates with polymers and biologically active agents is directed to creation of the materials possessing selective sorption, membranes, means of address delivery of biologically active agents in an organism. Attention is paid to modeling processes of nanoclusters’ and their associates’ transport in organism medium.