Global Patent Index - EP 1002288 A2

EP 1002288 A2 2000-05-24 - METHOD OF DETERMINING PROTEIN-LIGAND INTERACTIONS VIA COMPUTER MODELING

Title (en)

METHOD OF DETERMINING PROTEIN-LIGAND INTERACTIONS VIA COMPUTER MODELING

Title (de)

VERFAHREN ZUR FESTSTELLUNG VON PROTEIN-LIGAND-INTERAKTIONEN MITTELS RECHNERMODELLIERUNG

Title (fr)

PROCEDE D'EVALUATION DES INTERACTIONS PROTEINE-LIGAND PAR MODELISATION INFORMATIQUE

Publication

EP 1002288 A2 (EN)

Application

EP 98910112 A

Priority

  • US 9803951 W
  • US 80880497 A

Abstract (en)

[origin: WO9838208A2] Disclosed is a method of determining receptor-ligand affinities by constructing a receptor protein model, placing a ligand into the binding pocket portion of the receptor protein model, calculating the protein-ligand interaction energies and then predicting the ligand binding affinity for the receptor protein from a mathematical equation. This method provides for a way of determining receptor binding affinities of potential ligand molecules without the need of actually preparing these molecules in a laboratory and testing them by in vitro receptor binding assays. Such determinations are useful for identifying potential ligands of receptors for use in studying receptor binding, in studying receptor activities, as potential modulators of receptor activity, and as actual or lead compunds useful as therapeutics which modulate receptor activity.

IPC 1-7 (main, further and additional classification)

G06F 17/50

IPC 8 full level (invention and additional information)

C07B 61/00 (2006.01); C07K 1/00 (2006.01); C07K 14/705 (2006.01); G06F 17/50 (2006.01)

CPC (invention and additional information)

C07K 1/00 (2013.01); C07K 14/705 (2013.01)

Citation (search report)

See references of WO 9838208A3

Designated contracting state (EPC)

AT BE CH DE DK ES FI FR GB GR IE IT LI LU MC NL PT SE

EPO simple patent family

WO 9838208 A2 19980903; WO 9838208 A3 19981105; CA 2282357 A1 19980903; EP 1002288 A2 20000524; JP 2002513405 A 20020508

INPADOC legal status


2001-07-04 [18W] WITHDRAWN

- Ref Legal Event Code: 18W

- Date of withdrawal: 20010507

2000-05-24 [17P] REQUEST FOR EXAMINATION FILED

- Ref Legal Event Code: 17P

- Effective date: 19990924

2000-05-24 [AK] DESIGNATED CONTRACTING STATES:

- Ref Legal Event Code: AK

- Designated State(s): AT BE CH DE DK ES FI FR GB GR IE IT LI LU MC NL PT SE