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1. WO2010026738 - METHOD FOR PREDICTING ENZYME ACTIVITY BY COMPUTER SIMULATION

Publication Number WO/2010/026738
Publication Date 11.03.2010
International Application No. PCT/JP2009/004286
International Filing Date 01.09.2009
IPC
C12Q 1/48 2006.1
CCHEMISTRY; METALLURGY
12BIOCHEMISTRY; BEER; SPIRITS; WINE; VINEGAR; MICROBIOLOGY; ENZYMOLOGY; MUTATION OR GENETIC ENGINEERING
QMEASURING OR TESTING PROCESSES INVOLVING ENZYMES, NUCLEIC ACIDS OR MICROORGANISMS; COMPOSITIONS OR TEST PAPERS THEREFOR; PROCESSES OF PREPARING SUCH COMPOSITIONS; CONDITION-RESPONSIVE CONTROL IN MICROBIOLOGICAL OR ENZYMOLOGICAL PROCESSES
1Measuring or testing processes involving enzymes, nucleic acids or microorganisms; Compositions therefor; Processes of preparing such compositions
48involving transferase
G06F 19/16 2011.1
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
19Digital computing or data processing equipment or methods, specially adapted for specific applications
10Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
16for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
CPC
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
Applicants
  • 国立大学法人神戸大学 NATIONAL UNIVERSITY CORPORATION KOBE UNIVERSITY [JP]/[JP] (AllExceptUS)
  • 高岡裕 TAKAOKA, Yutaka [JP]/[JP] (UsOnly)
  • 三浦研爾 MIURA, Kenji [JP]/[JP] (UsOnly)
  • 西尾久英 NISHIO, Hisahide [JP]/[JP] (UsOnly)
Inventors
  • 高岡裕 TAKAOKA, Yutaka
  • 三浦研爾 MIURA, Kenji
  • 西尾久英 NISHIO, Hisahide
Agents
  • 庄司隆 SHOJI, Takashi
Priority Data
2008-22843405.09.2008JP
Publication Language Japanese (ja)
Filing Language Japanese (JA)
Designated States
Title
(EN) METHOD FOR PREDICTING ENZYME ACTIVITY BY COMPUTER SIMULATION
(FR) PROCÉDÉ DE PRÉDICTION D'ACTIVITÉ ENZYMATIQUE PAR SIMULATION INFORMATIQUE
(JA) 酵素活性をコンピュータを用いたシミュレーションにより予測する方法
Abstract
(EN) Disclosed is a method for predicting enzyme activity based on the three-dimensional structure of proteins, even without actually measuring enzyme activity using proteins. This is accomplished by performing a docking simulation between a protein and a substrate by using a computer, and then predicting the enzyme activity of the protein by substituting the docking simulation results into equation 1 or 3.
(FR) L'invention concerne un procédé de prédiction d'activité enzymatique à partir de la structure tridimensionnelle de protéines, même sans mesure effective de cette activité au moyen de protéines. On procède en réalisant une simulation informatique d'accroche entre une protéine et un substrat, puis en prédisant l'activité enzymatique de la protéine par substitution des résultats de la simulation d'accroche dans l'équation 1 ou 3.
(JA)  本発明は、タンパク質を用いて実際に酵素活性を測定しなくても、タンパク質の立体構造に基づいて酵素活性を予測可能とすることを課題とする。かかる課題は、コンピュータによりタンパク質と基質とのドッキングシミュレーションを行い、かかるドッキングシミュレーションの結果を式1または3に代入して、タンパク質の酵素活性を予測することにより解決される。
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