EP 1751669 A4 20081105 - COMPUTATIONAL PROTEIN PROBING TO IDENTIFY BINDING SITES
Title (en)
COMPUTATIONAL PROTEIN PROBING TO IDENTIFY BINDING SITES
Title (de)
RECHNERISCHE PROTEIN-SONDIERUNG ZUM IDENTIFIZIEREN VON BINDUNGSSTELLEN
Title (fr)
SONDAGE INFORMATIQUE DE PROTEINES POUR IDENTIFIER DES SITES DE LIAISON
Publication
Application
Priority
US 2004014069 W 20040506
Abstract (en)
[origin: WO2005114458A1] Provided is a method of identifying binding sites on a macromolecule comprising: (a) for at least one organic fragment (ORF), conducting, at separate values of parameter B, two or more simulated annealing of chemical potential calculations using the ORF as the inserted solvent; and (b) comparing converged solutions from step (a) to identify first locations at which the relevant ORF is strongly bound, thereby identifying candidate sites for binding ligand molecules.
IPC 8 full level
G16B 20/30 (2019.01); G06F 17/00 (2006.01); G06F 19/00 (2011.01); G16B 20/50 (2019.01)
CPC (source: EP US)
G16B 15/30 (2019.01 - EP US); G16B 20/00 (2019.01 - EP); G16B 20/30 (2019.01 - EP US); G16C 20/50 (2019.01 - EP); G16B 15/00 (2019.01 - EP); G16B 20/50 (2019.01 - EP US)
Citation (search report)
- [E] US 6735530 B1 20040511 - GUARNIERI FRANK [US]
- [E] US 2004267509 A1 20041230 - BRUNNER STEPHAN [CH], et al
- [DXY] GUARNIERI F ET AL: "SIMULATED ANNEALING OF CHEMICAL POTENTIAL: A GENERAL PROCEDURE FOR LOCATING BOUND WATERS. APPLICATION TO THE STUDY OF THE DIFFERENTIAL HYDRATION PROPENSITIES FOR THE MAJOR AND MINOR GROOVES OF DNA", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, AMERICAN CHEMICAL SOCIETY, WASHINGTON, DC.; US, US, vol. 118, no. 35, 1 January 1996 (1996-01-01), pages 8493 - 8494, XP009061246, ISSN: 0002-7863
- [AY] TOMIOKA N ET AL: "GREEN: A PROGRAM PACKAGE FOR DOCKING STUDIES IN RATIONAL DRUG DESIGN", JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, ESCOM SCIENCE PUBLISHERS BV, XX, vol. 8, 1 January 1994 (1994-01-01), pages 347 - 366, XP002911172, ISSN: 0920-654X
- [A] EISENSTEIN M ET AL: "On proteins, grids, correlations, and docking", COMPTES RENDUS - BIOLOGIES, ELSEVIER, PARIS, FR, vol. 327, no. 5, 1 May 2004 (2004-05-01), pages 409 - 420, XP004512381, ISSN: 1631-0691
- See references of WO 2005114458A1
Designated contracting state (EPC)
AT BE BG CH CY CZ DE DK EE ES FI FR GB GR HU IE IT LI LU MC NL PL PT RO SE SI SK TR
DOCDB simple family (publication)
WO 2005114458 A1 20051201; EP 1751669 A1 20070214; EP 1751669 A4 20081105; JP 2007536618 A 20071213
DOCDB simple family (application)
US 2004014069 W 20040506; EP 04822039 A 20040506; JP 2007511330 A 20040506