Patent ID: 8949157
Filing Date: 2015-02-03
Classification: G06N,G16B,G16C

Abstract:
1. A computer-based method for estimating a protein-compound interaction of chemical substances, wherein the chemical substances include: a first chemical substance, wherein the first chemical substance is a small molecule and comprises a first characteristic amount expressed as a first vector having a compound descriptor calculated from the structure and properties of the first chemical substance, wherein the structure and properties of the first chemical substance are expressed as a plurality of compound descriptors including constitutional descriptors, topological descriptors, walk and path counts, connectivity indices, information indices, 2D autocorrelations, edge adjacency indices, burden eigenvalue descriptors, topological charge indices, eigenvalue-based indices, functional group counts, atom-centered fragments, and molecular properties; and a second chemical substance, wherein the second chemical substance is a protein and comprises a second characteristic amount expressed as a second vector having a protein descriptor calculated from only an amino acid sequence of the second chemical substance; the method comprising: