Patent ID: 8160820
Filing Date: 2012-04-17
Classification: G16B,G16C

Abstract:
1. A computer-implemented method of quantifying binding affinity between a ligand and a receptor molecule, the method comprising: receiving by one or more computers, data representing a ligand molecule, receiving by one or more computers, data representing a receptor molecule, using the data representing the ligand molecule and the data representing the receptor molecule in computer analysis to identify ring structure within the ligand, the ring structure being an entire ring or a fused ring; using the data representative of the identified ligand ring structure to designate a first ring face and a second ring face opposite to the first ring face, and classifying the ring structure by: a) determining proximity of receptor atoms to atoms on the first face of the ligand ring; and b) determining proximity of receptor atoms to atoms on the second face of the ligand ring; c) determining solvation of the first face of the ligand ring and solvation of the second face of the ligand ring; classifying the identified ligand ring structure as buried, solvent exposed or having a single face exposed to solvent based on receptor atom proximity to and solvation of the first ring face and receptor atom proximity to and solvation of the second ring face; quantifying the binding affinity between the ligand and the receptor molecule based at least in part on the classification of the ring structure; and displaying, via computer, information related to the classification of the ring structure.