Method

A method of identifying one or more preferred ligands for isolating a protein of interest using affinity chromatography, the method comprising the steps of:

• i) providing the three-dimensional structure of the protein of interest and creating a model of a receptor-based pharmacophore of the protein of interest using the three-dimensional structure of the protein of interest, and determining and/or calculating one or more parameters of the model of the receptor-based pharmacophore in its two- and/or three-dimensional form;
• ii) providing a database of molecules;
• iii) selecting, from the database, molecules that include primary amines and/or carboxylic acid moieties;
• iv) screening the selected molecules against the model of the receptor-based pharmacophore to find one or more molecules expected to bind complementarily to the protein of interest based upon one or more of the parameters of the model of the receptor-based pharmacophore of the protein of interest;
• v) selecting, as one or more potential ligands, the one or more molecules expected to bind complimentarily to the protein of interest;
• vi) calculating the binding affinity of the one or more potential ligands with the protein of interest using a docking algorithm;
• and
• vii) selecting, as one or more preferred ligands, one or more potential ligands with the highest binding affinity.