MOLECULE SUPERIMPOSITION METHOD UTILIZED TOGETHER WITH THREE-DIMENSIONAL STRUCTURE ACTIVITY CORRELATION METHOD

WIPO Patent Application WO/2007/004643

A1

This invention provides a molecule superimposition method in which, in a virtual space, three-dimensional structure data of a plurality of molecules are superimposed using structure activity correlation analysis as an index. The molecule superimposition method is characterized by comprising step A of conducting a first three-dimensional structural activity correlation analysis based on three-dimensional structure data for a group of molecules obtained by removing three-dimensional structure data for one molecule from an analysis object group of molecules to determine an index showing the quality of the model, step B of repeating step A for all the molecules, step C of rearranging indexes showing the quality of the model determined by the first three-dimensional structure activity correlation analysis obtained in step B to determine a molecule which most deteriorates the quality of the model, step D of conducting a second three-dimensional structure activity correlation analysis by successively varying three-dimensional structure data of molecular conformer determined in step C to determine a conformer to be selected, and step E of returning the step to step A until convergence conditions are satisfied.

KOTANI TAKAYUKI (JP)
HIGASHIURA KUNIHIKO (JP)

PCT/JP2006/313303

January 11, 2007

July 04, 2006

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NIPPON ZOKI PHARMACEUTICAL CO (JP)
KOTANI TAKAYUKI (JP)
HIGASHIURA KUNIHIKO (JP)

G06F17/50; G06F19/00; G06F19/16; G06F19/18

WO2004031999A1

2004-04-15

KAWAMIYA, Osamu et al. (IMP Building 3-7, Shiromi 1-chome, Chuo-k, Osaka-shi Osaka 01, JP)

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