Global patent index - EP 1010094 A4

EP 1010094 A4 2001-03-07 - COMPOUND SCREENING SYSTEM

Title (en)

COMPOUND SCREENING SYSTEM

Title (de)

GEMISCHTES SICHTUNGSSYSTEM

Title (fr)

SYSTEME DE TAMISAGE DE COMPOSES

Publication

EP 1010094 A4 (EN)

Application

EP 98941143 A

Priority

  • AU 9800715 W
  • AU PO892197 A
  • AU PP119297 A

Abstract (en)

[origin: WO9912118A1] The present application relates to a number of aspects of a compound and/or molecular screening system, including: 1) finding relationships between molecular structure and useful properties of molecules, more particularly using a virtual or mathematical analogue or model of a biological receptor or active site (a "virtual receptor") or other biological activity, such as toxicity; 2) creating a virtual receptor by use of Minimum Message Length or Maximum Entropy method (MEM) principles such as by applying a Bayesian regularised artificial neural network (BRANN); 3) using a virtual receptor to screen a database, the database may be real or virtual, may apply to existing or hypothetical molecules or compounds; 4) use of virtual receptors as fitness functions; 5) a method of mutating structures by modifying a SMILES string representation; 6) an improved molecular multipole moment representation; 7) an improved molecular eigenvalue index as a representation. Other aspects are also disclosed.

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

G06F 17/50

IPC 8 full level (invention and additional information)

B01J 19/00 (2006.01); C40B 30/02 (2006.01); G06F 17/50 (2006.01)

CPC (invention and additional information)

C40B 30/02 (2013.01); B01J 19/0046 (2013.01); B01J 2219/00601 (2013.01); B01J 2219/007 (2013.01); B01J 2219/00702 (2013.01); B01J 2219/0072 (2013.01)

Citation (search report)

  • [DX] US 5434796 A 19950718 - WEININGER DAVID [US]
  • [PA] F.R. BURDEN ET AL.: "Predicting maximum bioactivity by effective inversion of neural networks using genetic algorithms", CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, vol. 38, no. 2, 1 October 1997 (1997-10-01), Amsterdam, NL, pages 127 - 137, XP004097524, ISSN: 0169-7439
  • [A] D.E. WALTERS ET AL.: "GENETICALLY EVOLVED RECEPTOR MODELS: A COMPUTATIONAL APPROACH TO CONSTRUCTION OF RECEPTOR MODELS", JOURNAL OF MEDICINAL CHEMISTRY, vol. 37, no. 16, 5 August 1994 (1994-08-05), Washington, DC, US, pages 2527 - 2536, XP000608151, ISSN: 0022-2623
  • [A] J. B. MOON ET AL.: "Computer Design of Bioactive Molecules: A Method for Receptor-Based de Novo Ligand Design", PROTEINS: STRUCTURE, FUNCTION AND GENETICS, vol. 11, 1991, pages 314 - 328, XP000560842
  • See also references of WO 9912118A1

Designated contracting state (EPC)

DE FR GB IT

EPO simple patent family

WO 9912118 A1 19990311; EP 1010094 A1 20000621; EP 1010094 A4 20010307

INPADOC legal status

2004-07-14 [18D] DEEMED TO BE WITHDRAWN

- Ref Legal Event Code: 18D

- Effective date: 20040110

2003-06-11 [17Q] FIRST EXAMINATION REPORT

- Ref Legal Event Code: 17Q

- Effective date: 20030429

2001-03-07 [A4] SUPPLEMENTARY SEARCH REPORT

- Ref Legal Event Code: A4

- Effective date: 20010124

2001-03-07 [AK] DESIGNATED CONTRACTING STATES:

- Ref Legal Event Code: AK

- Designated State(s): DE FR GB IT

2001-03-07 [RIC1] CLASSIFICATION (CORRECTION)

- Ref Legal Event Code: RIC1

- Free Format Text: 7G 06F 17/50 A

2000-06-21 [17P] REQUEST FOR EXAMINATION FILED

- Ref Legal Event Code: 17P

- Effective date: 20000331

2000-06-21 [AK] DESIGNATED CONTRACTING STATES:

- Ref Legal Event Code: AK

- Designated State(s): DE FR GB IT