Systems and Methods for Predicitng Ligand-Protein Binding Interactions

The present invention relates to systems and methods for determining a candidate molecule's ability to bind a target protein comprising calculating a score for the candidate molecule, wherein the score is a function of a position of the candidate molecule relative to a field of distribution densities on a three-dimensional target protein structure. The systems and methods are useful for designing active molecules in drug discovery. Methods of this invention can be implemented in a computer system and may be embodied as computer code in a computer readable medium.