METHOD OF SEARCHING THE STRUCTURE OF STABLE BIOPOLYMER-LIGAND MOLECULE COMPOSITE

Title:

METHOD OF SEARCHING THE STRUCTURE OF STABLE BIOPOLYMER-LIGAND MOLECULE COMPOSITE

Document Type and Number:

WIPO Patent Application WO/1993/020525

Kind Code:

A1

Abstract:

A method of searching the structure of a stable composite composed of a biopolymer and ligand molecules, which method comprises: (1) the first step of covering all modes of hydrogen bonding between a biopolymer and ligand molecules by covering all of the possible combinations of matching between dummy atoms positioned at the hydrogen-bonding heteroatoms of the hydrogen-bonding functional groups of the biopolymer and the hydrogen-bonding heteroatoms of the ligand molecules; (2) the second step of estimating the modes of hydrogen bonding between the biopolymers and the ligand molecules and the conformations of the hydrogen-bonding portions of the ligand molecules at the same time by comparing the distance between the dummy atoms with that between the hydrogen-bonding heteroatoms; and (3) the third step of finding the structure of a biopolymer-ligand molecule composite by substituting the coordinates of all the atoms of the ligand molecules on the basis of the relation of matching between the hydrogen-bonding heteroatoms of the ligand molecules and the dummy atoms for each of the modes of hydrogen bonding and the conformations estimated in the second step into the coordinate system of the biopolymer. This method permits the structure of a stable biopolymer-ligand molecule composite to be searched efficiently and accurately in a short time.

Inventors:

ITAI AKIKO (JP)
YAMADA MIHO (JP)

Application Number:

PCT/JP1993/000365

Publication Date:

October 14, 1993

Filing Date:

March 26, 1993

Export Citation:

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Assignee:

ITAI AKIKO (JP)
YAMADA MIHO (JP)

International Classes:

G06F17/30; G16B15/30; (IPC1-7): G06F15/40

Foreign References:

JPS61223941A	1986-10-04
JPS58175077A	1983-10-14

Other References: