METHOD AND COMPUTER PROGRAM FOR DETERMINING OR ALTERING A COFACTOR SPECIFICITY OF A TARGET ENZYME

Advantageous embodiments are described in the subclaims. According to claim 1 the method comprising at least the steps of: i) providing particularly an information on an atomic structure for each of both cofactors, wherein each atomic structure comprises cofactor atoms, and wherein cofactor atoms in the atomic structures that are located at the same corresponding locations in both atomic structures are selected, ii) providing the amino-acid sequence of the target enzyme, iii) determining an estimated target enzyme-cofactor structure comprising information on a spatial structure of the target enzyme bound to one of the cofactors, iv) generating an interaction matrix for the target enzyme-cofactor structure, wherein the interaction matrix comprises entries relating the selected cofactor atoms to surrounding amino-acid residues of the target enzyme, particularly wherein for each selected cofactor atom, entries are generated in the interaction matrix that comprise the counts of each amino-acid residue of the target enzyme within a predefined distance to the selected cofactor atom, v) determining, particularly by means of a higher probability score, a cofactor specificity of the target enzyme by providing the interaction matrix, particularly the entries of the interaction matrix, to a trained classifier, particularly a trained support vector machine that is configured to classify the cofactor specificity of the target enzyme based on the provided interaction matrix to either the first or the second cofactor.