Computational protein probing to identify binding sites

Abstract From the Canadian patent

Provided is a computer implemented method of analyzing a macromolecule for potential binding sites, comprising: positioning an instance of a computer representation of an organic fragment at a plurality of potential binding sites of the macromolecule; selecting a value of B wherein B = ~~/kT + ln<N>, where ~~ is the excess chemical potential k is Boltzmann's constant, T is the , absolute temperature and <N> is the mean number of molecules of the organic fragment; repositioning the instances of the organic fragment until a minimized energy state is obtained; assessing for each instance of the , repositioned organic fragment whether the repositioned organic fragment binds to the …