Using nuclear magnetic resonance method, a method of identifying agonists and antagonists of the target protein, and the program to be used in this way.

摘要

Selection and screening of compounds using the method of determining easily and rapidly when the present invention, any compound is in contact and bonding with the target protein, what structural changes are to occur in the target protein, such a method methods, and is provided a computer program for carrying out such a method. In one embodiment of the present invention, the amount of change in the axial direction of the NMR signal that depends on the orientation angle in a magnetic field of the molecule from the atomic coordinates of the domain, with the Saupe order matrix elements of the domain, the diagonal of the matrix The oak, to obtain the orientation information of the domain. By using, as an index, the structural change of the orientation change information, structural change measurement of the target protein simple and rapid of the invention is carried out.