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Searching Composition Space in Combinatorial Chemistry by Monte Carlo Methods

Technology Benefits

The new UC technology provides the following benefits: Improved method for finding optimal molecules; Guaranteed to properly sample the desired figure of merit, which is relevant to patentability, cost of materials, and ease of synthesis; Sampling is useful to produce a set of molecules that can be subjected to a secondary screen for such issues as patentability, cost of materials, and ease of synthesis; Allows for the complete sampling of a chemical space.

Technology Application

This invention has applications in combinatorial chemistry.

Detailed Technology Description

Researchers at the University of California have developed an improved method of finding optimal molecules based upon Monte Carlo simulation. In this combinatorial strategy, a library of N molecules is made and the desired property of each molecule is measured. A new library is then constructed and the process is repeated. The synthesis and screening would be under robotic control. The approach is suitable for large composition spaces and rough figure-of-merit landscapes (i.e., those cases where the combinatorial approach is most helpful).

Supplementary Information

Patent Number: US6640191B1
Application Number: US1999474965A
Inventor: Deem, Michael W. | Falcioni, Marco
Priority Date: 30 Dec 1999
Priority Number: US6640191B1
Application Date: 30 Dec 1999
Publication Date: 28 Oct 2003
IPC Current: C40B001000 | C40B002000 | C40B004018 | C40B003008 | C40B006014 | G01N003110
US Class: 506023 | 702019 | 435004 | 43500611 | 436501 | 436518 | 436536 | 702027 | 435006
Assignee Applicant: The Regents of the University of California
Title: Library design in combinatorial chemistry by Monte Carlo methods
Usefulness: Library design in combinatorial chemistry by Monte Carlo methods
Summary: For searching a multi-dimensional space of variables in combinatorial chemistry.
Novelty: Generation of combinatorial library includes Monte Carlo methods to search for multi-dimensional composition and non-composition space of variables

Industry

Chemical/Material

Sub Category

Chemical/Material Application

Application No.

6640191

Others

BACKGROUND

Combinatorial chemistry involves searching a large compositional space for compounds with a high figure of merit in order to find a molecule with a given property. However, current methods of searching only apply to relatively small libraries of compounds, with limited numbers of compositions and figures of merit that change smoothly with the composition. For example, exhaustive search methods fail when the potential composition space is larger than can be constructed or searched in a single library, and the genetic algorithm approach tends to fixate on local optima instead of finding the best set of molecules.

Tech ID/UC Case

10146/1999-372-0

Related Cases

1999-372-0

*Abstract

None

*IP Issue Date

Oct 28, 2003

*Principal Investigator

Name: Michael Deem

Department:

Name: Marco Falcioni

Department:

Country/Region

USA