Method and system to build optimal models of 3-dimensional molecular structures

• US 20030187585A1
• Filed: 03/28/2002
• Published: 10/02/2003
• Est. Priority Date: 03/26/2002
• Status: Active Grant

• Current Assignee: Council of Scientific & Industrial Research
• Original Assignee: Council of Scientific & Industrial Research
• Inventors: Vengadesan, K., Gautham, N.
• Granted Patent: US 7,158,891 B2
• Time in Patent Office: Days
• US Class Current: 702/19
• CPC Class Codes: G16B 15/00 ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
• CPC Class Codes: G16C 20/50 Molecular design, e.g. of drugs
• CPC Class Codes: Y10S 707/99943 Generating database or data structure, e.g. via user interface

Abstract

The present invention relates to a method to build 3-dimensional models of molecular structures corresponding to the lowest value of the potential energy function from knowledge of their chemical structures. The system uses Mutually Orthogonal Latin Squares to search through conformational space to obtain the best conformation. The system may also be used to obtain the optimum of any function, and not only those related to biomolecular structure.

Claims