EP 0888591 A1 19990107 - COMPUTATIONAL METHOD FOR DESIGNING CHEMICAL STRUCTURES HAVING COMMON FUNCTIONAL CHARACTERISTICS
Title (en)
COMPUTATIONAL METHOD FOR DESIGNING CHEMICAL STRUCTURES HAVING COMMON FUNCTIONAL CHARACTERISTICS
Title (de)
RECHENVERFAHREN ZUM ENTWURF VON CHEMISCHEN STRUKTUREN MIT GEMEINSAMEN FUNKTIONELLEN CHARAKTERISTIKEN
Title (fr)
PROCEDE INFORMATIQUE DE CONCEPTION DE STRUCTURES CHIMIQUES AYANT EN COMMUN DES CARACTERISTIQUES FONCTIONNELLES
Publication
Application
Priority
CA 9600166 W 19960322
Abstract (en)
[origin: WO9736252A1] The present invention relates to computational methods for designing chemical structures sharing common useful, functional properties based on specific combinations of steric configuration and binding affinity. More particularly the present invention provides a method for producing computer-simulated receptors which functionally mimic biological receptors. The simulated receptors are designed to exhibit optimized selective affinity for known target molecules. Chemical structures are then generated and evolved to exhibit selective affinity for the simulated receptors.
IPC 1-7
IPC 8 full level
C12N 15/00 (2006.01); C07B 61/00 (2006.01); C07K 1/00 (2006.01); G06F 17/30 (2006.01); G06F 17/50 (2006.01); G06F 19/00 (2011.01); G06Q 50/00 (2006.01); G16B 15/30 (2019.01); G16B 20/20 (2019.01); G16B 20/30 (2019.01); G16B 20/50 (2019.01)
CPC (source: EP US)
C07K 1/00 (2013.01 - EP); G16B 15/30 (2019.01 - EP US); G16B 20/20 (2019.01 - EP US); G16B 20/30 (2019.01 - EP US); G16B 20/50 (2019.01 - EP US); G16C 20/50 (2019.01 - EP); G16B 15/00 (2019.01 - EP); G16B 20/00 (2019.01 - EP)
Citation (search report)
See references of WO 9736252A1
Designated contracting state (EPC)
AT BE CH DE DK ES FI FR GB GR IE IT LI LU MC NL PT SE
DOCDB simple family (publication)
WO 9736252 A1 19971002; AU 4935096 A 19971017; AU 712188 B2 19991028; EA 001095 B1 20001030; EA 199800843 A1 19990225; EP 0888591 A1 19990107; JP 2000507940 A 20000627
DOCDB simple family (application)
CA 9600166 W 19960322; AU 4935096 A 19960322; EA 199800843 A 19960322; EP 96905638 A 19960322; JP 53388097 A 19960322