Patent ID: 6303287
Filing Date: 2001-10-16
Classification: C07K,C12N,C30B,G01N,G16B

Abstract:
A method for evaluating the potential of a chemical entity to associate with:a) a molecule or molecular complex comprising a binding pocket defined by structure coordinates of truncated nonstructural protein 3 (""tNS3"") amino acids His-1083, Asp-1107, and Ser-1165 according to FIG. 3; orb) a homologue of said molecule or molecular complex, wherein said homologue comprises a binding pocket that has a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 .ANG. comprising the steps of:(i) employing computational means to perform a fitting operation between the chemical entity and the binding pocket of the molecule or molecular complex; and(ii) analyzing the results of said fitting operation to quantify the association between the chemical entity and the binding pocket.