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:
Dec. 30, 1997
Filed:
Dec. 13, 1994
David Chapman, San Francisco, CA (US);
Arris Pharmaceutical Corporation, South San Francisco, CA (US);
Abstract
A method and system for selecting molecules or molecular parts for screening. A base set of molecules on which chemical tests are to be performed is defined, and once defined, the base set may be extended by selecting molecules which are determined to maximize the diversity of the extended set. Diversity of a set of molecules is measured by reference to steric, electrostatic, and hydrogen bonding features of the set of 3D conformational shapes which each molecule in the set may take on. Each molecule is assigned a measure of incremental (added) diversity with respect to the base set of molecules on which chemical tests are to be performed. To do this, for each new molecule, a set of conformations is defined, and for each conformation, a measure of dissimilarity from each conformation of those molecules in the base set is defined. The molecule's measure of added diversity is responsive to a closest match between the any conformation of that molecule and any conformation of any molecule already in the base set. This measure of dissimilarity is determined by means of a continuous function minimization technique, such as gradient descent or simulated annealing. The base set may then be extended with the molecule whose measure of added diversity is greatest.