Title:
リガンド分子の形状作成方法および装置
Document Type and Number:
Japanese Patent JP4829108
Kind Code:
B2
Abstract:
A method of, on the basis of three-dimensional structural information of biopolymer, establishing the configuration of a ligand molecule binding to the biopolymer; and an apparatus therefor. There is provided a method of establishing the configuration of a ligand molecule binding to biopolymer, comprising disposing a virtual atom in a ligand binding region of biopolymer; computing the van der Waals potential between the biopolymer and the virtual atom; and from the van der Waals potential, removing any unstable portion of the van der Waals potential in which the virtual atom is positioned. Further, there is provided an apparatus for the method.
Inventors:
Chiaki Handa
Tomoei Ozawa
Motohiro Ozawa
Maruyama Hidetoshi
Momose
Tomoei Ozawa
Motohiro Ozawa
Maruyama Hidetoshi
Momose
Application Number:
JP2006512581A
Publication Date:
December 07, 2011
Filing Date:
April 21, 2005
Export Citation:
Assignee:
Kissei Pharmaceutical Co., Ltd.
International Classes:
G16B15/30; C07B61/00; C07C403/14; G01N33/15; G01N33/50; G06F19/00
Domestic Patent References:
| JPH06309385A | 1994-11-04 |
Foreign References:
| WO1997024301A1 | 1997-07-10 | |||
| WO1997018180A1 | 1997-05-22 |
Attorney, Agent or Firm:
Yoshikazu Tani
Kazuo Abe
Kazuo Abe