WO2005081158A3 - Use of feature point pharmacophores (fepops) - Google Patents

Use of feature point pharmacophores (fepops) Download PDF

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Publication number
WO2005081158A3
WO2005081158A3 PCT/EP2005/001848 EP2005001848W WO2005081158A3 WO 2005081158 A3 WO2005081158 A3 WO 2005081158A3 EP 2005001848 W EP2005001848 W EP 2005001848W WO 2005081158 A3 WO2005081158 A3 WO 2005081158A3
Authority
WO
WIPO (PCT)
Prior art keywords
fepops
feature point
point pharmacophores
pharmacophores
provides
Prior art date
Application number
PCT/EP2005/001848
Other languages
French (fr)
Other versions
WO2005081158A2 (en
Inventor
John William Davies
Meir Glick
Jeremy Lee Jenkins
Original Assignee
Novartis Ag
Novartis Pharma Gmbh
John William Davies
Meir Glick
Jeremy Lee Jenkins
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Novartis Ag, Novartis Pharma Gmbh, John William Davies, Meir Glick, Jeremy Lee Jenkins filed Critical Novartis Ag
Publication of WO2005081158A2 publication Critical patent/WO2005081158A2/en
Publication of WO2005081158A3 publication Critical patent/WO2005081158A3/en

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Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/40—Searching chemical structures or physicochemical data
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/50—Molecular design, e.g. of drugs
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/70—Machine learning, data mining or chemometrics

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  • Chemical & Material Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Engineering & Computer Science (AREA)
  • Computing Systems (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Theoretical Computer Science (AREA)
  • General Health & Medical Sciences (AREA)
  • Medicinal Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Peptides Or Proteins (AREA)

Abstract

The invention provides a three-dimensional similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes.
PCT/EP2005/001848 2004-02-23 2005-02-22 Use of feature point pharmacophores (fepops) WO2005081158A2 (en)

Applications Claiming Priority (4)

Application Number Priority Date Filing Date Title
US54683504P 2004-02-23 2004-02-23
US60/546,835 2004-02-23
US55960204P 2004-04-05 2004-04-05
US60/559,602 2004-04-05

Publications (2)

Publication Number Publication Date
WO2005081158A2 WO2005081158A2 (en) 2005-09-01
WO2005081158A3 true WO2005081158A3 (en) 2006-03-02

Family

ID=34890524

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/EP2005/001848 WO2005081158A2 (en) 2004-02-23 2005-02-22 Use of feature point pharmacophores (fepops)

Country Status (1)

Country Link
WO (1) WO2005081158A2 (en)

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN109325511A (en) * 2018-08-01 2019-02-12 昆明理工大学 A kind of algorithm improving feature selecting

Families Citing this family (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20100205214A1 (en) * 2008-12-05 2010-08-12 Decript Inc. Method for Creating Virtual Compound Libraries Within Markush Structure Patent Claims
CN104376327B (en) * 2014-11-05 2017-10-10 南京师范大学 A kind of clustering method of public bicycles lease point
CN115083537A (en) * 2021-03-10 2022-09-20 腾讯科技（深圳）有限公司 Method, device, medium and electronic device for processing molecular framework transition

Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2003062468A2 (en) * 2002-01-25 2003-07-31 Isis Innovation Limited Method for binding site identification using a multi-scale approach

Patent Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2003062468A2 (en) * 2002-01-25 2003-07-31 Isis Innovation Limited Method for binding site identification using a multi-scale approach

Non-Patent Citations (7)

* Cited by examiner, † Cited by third party
Title
ABRAHAMIAN EDMOND ET AL: "Efficient generation, storage, and manipulation of fully flexible pharmacophore multiplets and their use in 3-D similarity searching.", JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES. 2003 MAR-APR, vol. 43, no. 2, March 2003 (2003-03-01), pages 458 - 468, XP002355655, ISSN: 0095-2338 *
BROWN R D ET AL: "USE OF STRUCTURE - ACTIVITY DATA TO COMPARE STRUCTURE-BASED CLUSTERING METHODS AND DESCRIPTORS FOR USE IN COMPOUND SELECTION", JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, AMERICAN CHEMICAL SOCIETY, COLOMBUS,OHIO, US, vol. 36, no. 4, 1996, pages 572 - 584, XP002061170, ISSN: 0095-2338 *
DRIE VAN J H: "PHARMACOPHORE DISCOVERY - LESSONS LEARNED", CURRENT PHARMACEUTICAL DESIGN, BENTHAM SCIENCE PUBLISHERS, SCHIPHOL, NL, vol. 9, no. 20, 2003, pages 1649 - 1664, XP001154075, ISSN: 1381-6128 *
FEHER MIKLOS ET AL: "Fuzzy clustering as a means of selecting representative conformers and molecular alignments.", JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES. 2003 MAY-JUN, vol. 43, no. 3, May 2003 (2003-05-01), pages 810 - 818, XP002355654, ISSN: 0095-2338 *
JENKINS JEREMY L ET AL: "A 3D similarity method for scaffold hopping from the known drugs or natural ligands to new chemotypes", JOURNAL OF MEDICINAL CHEMISTRY, vol. 47, no. 25, 2 December 2004 (2004-12-02), pages 6144 - 6159, XP002355651, ISSN: 0022-2623 *
KRAMER ANDREAS ET AL: "Fast 3D molecular superposition and similarity search in databases of flexible molecules.", JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, vol. 17, no. 1, January 2003 (2003-01-01), pages 13 - 38, XP002355653, ISSN: 0920-654X *
LLOYD DAVID G ET AL: "Scaffold hopping in de novo design. Ligand generation in the absence of receptor information.", JOURNAL OF MEDICINAL CHEMISTRY, vol. 47, no. 3, 29 January 2004 (2004-01-29), pages 493 - 496, XP002355652, ISSN: 0022-2623 *

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN109325511A (en) * 2018-08-01 2019-02-12 昆明理工大学 A kind of algorithm improving feature selecting

Also Published As

Publication number Publication date
WO2005081158A2 (en) 2005-09-01

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