the binding modes that are most consistent with the data this approach eliminates the requirement for protein assignments and explicit distance restraints as described herein the algorithm can also predict protein assignments from which explicit distance restraints can subsequently be derived these restraints can then be incorporated into a docking procedure thereby facilitating an iterative refinement process it is noted that in embodiments of the present methods peak predictions and or observations can be ascribed to either individual atoms or nuclei or groups of atoms or nuclei that are magnetically similar magnetically similar atoms or nuclei are atoms nuclei that are present in magnetic similar environments which thereby give rise to peaks having a similar chemical shift thus magnetically similar atoms or nuclei can be grouped together and treated as an individual unit it is therefore implicit in the following description that when the term atom is recited unless explicitly stated or unless context demands otherwise the term u201c atom u201d is used interchangeably with the term group which refers to a collection of magnetically similar atoms following long standing patent law convention the terms u201c a u201d and u201c an u201d mean u201c one or more u201d when used in this application including the claims as used herein the terms u201c observed peak u201d.