The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Nov. 06, 2012
Filed:
May. 23, 2011
Michael C. Pitman, Stamford, CT (US);
Blake G. Fitch, White Plains, NY (US);
Hans W. Horn, San Jose, CA (US);
Wolfgang Huber, Murg-Niederhof, DE;
Julia E. Rice, Sunnyvale, CA (US);
William C. Swope, Morgan Hill, CA (US);
Michael C. Pitman, Stamford, CT (US);
Blake G. Fitch, White Plains, NY (US);
Hans W. Horn, San Jose, CA (US);
Wolfgang Huber, Murg-Niederhof, DE;
Julia E. Rice, Sunnyvale, CA (US);
William C. Swope, Morgan Hill, CA (US);
International Business Machines Corporation, Armonk, NY (US);
Abstract
A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.