Patent ID: 6226603
Filing Date: 2001-05-01
Classification: C07K,G16B

Abstract:
A computer-assisted method for generating predicted binding targets of a selected molecule, using a programmed computer including a processor, an input device, and an output device, including the steps of:(a) inputting into the programmed computer, through the input device, data including the identity and three-dimensional coordinates of each of the atoms in the selected molecule;(b) determining, using the processor, for each atom in the selected molecule, a predicted Gibbs free energy of binding of the atom to an ideal ligand for the atom;(c) generating, using the processor, a three-dimensional prediction model of binding targets in the selected molecule by generating, using the three-dimensional coordinates of each of the atoms in the selected molecule, a model of the atoms in the selected molecule and mapping onto each atom depicted in the model the corresponding determined predicted Gibbs free energy of binding; and(d) outputting, to the output device, the generated three-dimensional prediction model of binding targets.