MOLECULE STEREOCHEMICAL CODING METHOD

Title:

MOLECULE STEREOCHEMICAL CODING METHOD

Document Type and Number:

WIPO Patent Application WO/2001/027052

Kind Code:

A1

Abstract:

A method for stereochemically coding a molecule by taking in the steric structure around each atom constituting a molecule, wherein atoms are classified into a group of classes, angle symbols are derived from the atom of the (n+3)-th class, the atom of the (n+2)-th class, the atom of the (n+1)-th class, and the atom of the n-th class. A symbol is given to the (n+3)-th atom being now considered, and a code concerning stereochemistry that represents the conformation and configuration of a molecule with respect to the start atom on the basis of the (n+3)-th atom. The method can be applied to, for example, chemical shift prediction of NMR. By the method, a molecule can be coded canonically in such a way that information on the steric structure environment of a molecule such as the conformation and configuration can be read by a computer.

Inventors:

KOSHINO HIROYUKI (JP)
SATOH HIROKO (JP)
NAKATA TADASHI (JP)

Application Number:

PCT/JP2000/006887

Publication Date:

April 19, 2001

Filing Date:

October 03, 2000

Export Citation:

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Assignee:

RIKEN (JP)
JAPAN SCIENCE & TECH CORP (JP)
KOSHINO HIROYUKI (JP)
SATOH HIROKO (JP)
NAKATA TADASHI (JP)

International Classes:

C07B61/00; G06F17/30; (IPC1-7): C07B61/00; G06F17/30; G06F17/50

Domestic Patent References:

WO1997044744A1

1997-11-27

Foreign References:

JPH10175884A	1998-06-30
JPH0228879A	1990-01-30
JPS61171435A	1986-08-02
JPH0353380A	1991-03-07
EP0090895A2	1983-10-12

Other References: