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1. WO2003083438 - METHODS AND SYSTEMS FOR MOLECULAR MODELING

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Publication Number WO/2003/083438
Publication Date 09.10.2003
International Application No. PCT/US2003/009462
International Filing Date 26.03.2003
Chapter 2 Demand Filed 27.10.2003
IPC
G01N 33/68 2006.1
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
33Investigating or analysing materials by specific methods not covered by groups G01N1/-G01N31/131
48Biological material, e.g. blood, urine; Haemocytometers
50Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
68involving proteins, peptides or amino acids
CPC
G01N 2500/04
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
2500Screening for compounds of potential therapeutic value
04Screening involving studying the effect of compounds C directly on molecule A (e.g. C are potential ligands for a receptor A, or potential substrates for an enzyme A)
G01N 33/6803
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
33Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
48Biological material, e.g. blood, urine
50Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
68involving proteins, peptides or amino acids
6803General methods of protein analysis not limited to specific proteins or families of proteins
G16B 15/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
G16B 15/20
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
20Protein or domain folding
G16B 15/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
30Drug targeting using structural data; Docking or binding prediction
Applicants
  • CARNEGIE MELLON UNIVERSITY [US]/[US] (AllExceptUS)
  • CAMPBELL, Phil, G. [US]/[US] (UsOnly)
  • COHEN, Alexander, P. [US]/[US] (UsOnly)
  • ERNST, Lauren, A. [US]/[US] (UsOnly)
  • ERNSTHAUSEN, John [US]/[US] (UsOnly)
  • FARKAS, Daniel, L. [US]/[US] (UsOnly)
  • GALBRAITH, William [US]/[US] (UsOnly)
  • ISRAELOWITZ, Meir [US]/[US] (UsOnly)
Inventors
  • CAMPBELL, Phil, G.
  • COHEN, Alexander, P.
  • ERNST, Lauren, A.
  • ERNSTHAUSEN, John
  • FARKAS, Daniel, L.
  • GALBRAITH, William
  • ISRAELOWITZ, Meir
Agents
  • OLIVER, Kevin, A.,
Priority Data
60/368,02526.03.2002US
Publication Language English (en)
Filing Language English (EN)
Designated States
Title
(EN) METHODS AND SYSTEMS FOR MOLECULAR MODELING
(FR) PROCEDES ET SYSTEMES DE MODELISATION MOLECULAIRE
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Abstract
(EN) The present invention is in part directed molecular modeling. In one aspect, a method for determining a structure of a protein is provided, comprising determining the minimum excluded volume of said protein. In another aspect, a method for identifying molecules is provided. In yet another aspect, a computer product is provided for determining the structure of a protein.
(FR) La présente invention concerne en partie la modélisation moléculaire. Selon un aspect, elle concerne un procédé permettant de déterminer la structure d'une protéine, qui consiste à déterminer le volume exclu minimal de ladite protéine. Selon un autre aspect, elle concerne un procédé d'identification de molécules. Selon encore un autre aspect, un produit informatique permet de déterminer la structure d'une protéine.
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