From another point of view, molecular design is a tool that can deeper our understanding of the molecular recognition and finally help us to produce better chemicals. The theoretical foundation for computational molecular design was laid by extensive efforts that concentrated on proteins and used a fast to compute and to optimize pairwise-decomposable scorefunction that use implicit solvation model for easy parallelization . Different approach to study the problem of molecular recognition was laid to concentrate on physical properties of the molecular surface, such as lipophilicity , or by calculating the electrostatic potential on molecular surface . In proteins, a large variety of available side-chains radicals make it generally more accessible to generate a fine-resolution surface complementarity of geometry and charge, as it is, for example, in antibodies. We speculate that the easiest way to assess contribution of enthalpy to the free energy binding on the stage of initial complex formation may be a geometric surface matching that is actually used in many docking studies . This metric, shape complementarity, can be computed using the following formula: