Patent ID: 8140268
Filing Date: 2012-03-20
Classification: G16B

Abstract:
1. A method for predicting the affinity of a ligand for a receptor comprising the steps of: (a) selecting a ligand; (b) selecting a receptor; (c) selecting a first and a second portion of said receptor, wherein said portions are putatively involved in ligand binding; (d) identifying at least one first local energy minimum for conformations of the ligand by using a computation method with a first energy model; (e) identifying at least one second local energy minimum for conformations of the receptor by using a computation method with a second energy model, (f) identifying at least one third local energy minimum for conformations of a complex of said receptor and said ligand, wherein said receptor is complexed to said ligand, by using a computation method with a third energy model, (g) computing an energy of binding, using computer hardware or software, (h) outputting an affinity of the ligand for the receptor.