Interaction parameters for the input set of molecular structures

A method for determining a scoring vector effective to quantify and qualify an interaction of a geometric structure of an interface of a Receptor-Ligand complex, wherein Receptor-Ligand complexes present an interface in interaction, the interaction is in need for quantification and/or qualification, the method comprising:

• providing a set of Receptors and Ligands from at least one computer database;
• assigning to each geometric structure of an interface of a Receptor-Ligand complex, a specific structure vector, wherein the specific structure vector is effective to represent the specific geometric structure of the interface;
• computing a linear convex scoring function, wherein the linear convex scoring function is a function of all specific structure vectors and the scoring vector;
• projecting the linear convex scoring function in orthogonal polynomial subspaces;
• formulating a convex optimization problem;
• solving the convex optimization problem in order to determine the scoring vector.