Processing

Please wait...

Settings

Settings

Goto Application

1. WO2006055918 - ONE-DIMENSIONAL QSAR MODELS

Publication Number WO/2006/055918
Publication Date 26.05.2006
International Application No. PCT/US2005/042189
International Filing Date 21.11.2005
IPC
G06G 7/48 2006.1
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
GANALOGUE COMPUTERS
7Devices in which the computing operation is performed by varying electric or magnetic quantities
48Analogue computers for specific processes, systems, or devices, e.g. simulators
CPC
C07K 1/00
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
KPEPTIDES
1General methods for the preparation of peptides ; , i.e. processes for the organic chemical preparation of peptides or proteins of any length
C07K 2299/00
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
KPEPTIDES
2299Coordinates from 3D structures of peptides, e.g. proteins or enzymes
G16C 20/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
30Prediction of properties of chemical compounds, compositions or mixtures
Applicants
  • PHARMACOPEIA DRUG DISCOVERY, INC. [US]/[US] (AllExceptUS)
  • DILLER, David, John [US]/[US] (UsOnly)
  • WANG, Norman [US]/[US] (UsOnly)
  • DELISLE, Robert, Kirk [US]/[US] (UsOnly)
  • ANGHELESCU, Andrei, Victor [RO]/[US] (UsOnly)
Inventors
  • DILLER, David, John
  • WANG, Norman
  • DELISLE, Robert, Kirk
  • ANGHELESCU, Andrei, Victor
Agents
  • PRIEST, Peter, H.
Priority Data
60/629,66019.11.2004US
Publication Language English (en)
Filing Language English (EN)
Designated States
Title
(EN) ONE-DIMENSIONAL QSAR MODELS
(FR) MODELES QSAR UNIDIMENSIONNELS
Abstract
(EN) A set of molecules, the members of which have the same type of biological activity, are represented as one-dimensional strings of atoms. The one-dimensional strings of all members of the set are aligned, in order to obtain a multiple alignment profile of a consensus active compound. The one-dimensional multiple alignment profile is used in deriving a one-dimensional QSAR model to identify other compounds likely to have the same biological activity, and also may be used to derive a three-dimensional multiple alignment profile of the molecules in the set.
(FR) L'invention concerne un ensemble de molécules, dont les éléments ont le même type d'activité biologique, représentées comme chaînes unidimensionnelles d'atomes. Les chaînes unidimensionnelles de tous les éléments de l'ensemble sont alignées afin d'obtenir un profil d'alignement multiple d'un composé actif. Le profil d'alignement multiple unidimensionnel est utilisé dans la dérivation d'un modèle QSAR unidimensionnel permettant d'identifier d'autres composés susceptibles de présenter la même activité biologique, et peut également être utilisé pour dériver un profil d'alignement multiple tridimensionnel des molécules de l'ensemble.
Related patent documents
Latest bibliographic data on file with the International Bureau