Patent ID: 8468002

Claim:
A computer-implemented method for screening a chemical compound to identify a lead for treating a disease, the method comprising: receiving, using a computer, a one-dimensional structural description of the chemical compound from a database of chemical compounds to be screened, the chemical compound consisting of two or more atoms; creating, using the computer, an annotated description of the chemical compound from the one-dimensional structural description, the annotated description comprising force field parameter information for each of the two or more atoms of the chemical compound; storing the annotated description in one or more computer-readable media; and screening the chemical compound to identify a lead for treating a disease, the chemical compound being screened against a profile describing one or more patches in a set of ligands that bind to a target protein known to be associated with the disease, wherein each patch comprises one or more atoms and the profile comprises force field parameter information for the one or more atoms in each patch.