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WO2000060507A3 - Analyse de la diversite moleculaire et proteique - Google Patents

Analyse de la diversite moleculaire et proteique Download PDF

Info

Publication number
WO2000060507A3
WO2000060507A3 PCT/US2000/008777 US0008777W WO0060507A3 WO 2000060507 A3 WO2000060507 A3 WO 2000060507A3 US 0008777 W US0008777 W US 0008777W WO 0060507 A3 WO0060507 A3 WO 0060507A3
Authority
WO
WIPO (PCT)
Prior art keywords
target surfaces
protein diversity
fully enumerated
objects
diversity
Prior art date
Application number
PCT/US2000/008777
Other languages
English (en)
Other versions
WO2000060507A2 (fr
Inventor
Edward A Wintner
Ciamac C Moallemi
Original Assignee
Neogenesis Inc
Edward A Wintner
Ciamac C Moallemi
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 Neogenesis Inc, Edward A Wintner, Ciamac C Moallemi filed Critical Neogenesis Inc
Priority to EP00925889A priority Critical patent/EP1203330A2/fr
Priority to AU44511/00A priority patent/AU4451100A/en
Priority to CA002369570A priority patent/CA2369570A1/fr
Priority to JP2000609930A priority patent/JP2002541560A/ja
Publication of WO2000060507A2 publication Critical patent/WO2000060507A2/fr
Publication of WO2000060507A3 publication Critical patent/WO2000060507A3/fr

Links

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
    • G16C20/50—Molecular design, e.g. of drugs
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • 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

Landscapes

  • Life Sciences & Earth Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Physics & Mathematics (AREA)
  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • General Health & Medical Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Medicinal Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Computing Systems (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Peptides Or Proteins (AREA)

Abstract

L'invention concerne un procédé informatisé dans lequel un ensemble de contraintes est imposé à des surfaces cibles possibles, et un ensemble rigoureusement énuméré de surfaces cibles théoriques soumis aux contraintes données, de façon que chaque surface ait un volume continu défini et une aire superficielle continue définie. Au moins un ensemble d'objets est cartographié au niveau de l'ensemble rigoureusement énuméré de surfaces cibles théoriques afin de définir des sous ensembles correspondants de l'ensemble rigoureusement énuméré de surfaces cibles théoriques. Un aspect de diversité des objets est analysé en fonction des degrés de similitudes et de différences entre les sous ensembles correspondants.
PCT/US2000/008777 1999-04-02 2000-03-31 Analyse de la diversite moleculaire et proteique WO2000060507A2 (fr)

Priority Applications (4)

Application Number Priority Date Filing Date Title
EP00925889A EP1203330A2 (fr) 1999-04-02 2000-03-31 Analyse de la diversite moleculaire et proteique
AU44511/00A AU4451100A (en) 1999-04-02 2000-03-31 Analyzing molecule and protein diversity
CA002369570A CA2369570A1 (fr) 1999-04-02 2000-03-31 Analyse de la diversite moleculaire et proteique
JP2000609930A JP2002541560A (ja) 1999-04-02 2000-03-31 分子および蛋白質多様性の分析

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US12748699P 1999-04-02 1999-04-02
US60/127,486 1999-04-02

Publications (2)

Publication Number Publication Date
WO2000060507A2 WO2000060507A2 (fr) 2000-10-12
WO2000060507A3 true WO2000060507A3 (fr) 2001-04-12

Family

ID=22430392

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US2000/008777 WO2000060507A2 (fr) 1999-04-02 2000-03-31 Analyse de la diversite moleculaire et proteique

Country Status (5)

Country Link
EP (1) EP1203330A2 (fr)
JP (1) JP2002541560A (fr)
AU (1) AU4451100A (fr)
CA (1) CA2369570A1 (fr)
WO (1) WO2000060507A2 (fr)

Families Citing this family (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
EP1307536A2 (fr) * 2000-06-16 2003-05-07 Neogenesis Pharmaceuticals, Inc. Systeme et procede d'evaluation des concavites dans une proteine
WO2004010136A1 (fr) * 2002-07-24 2004-01-29 Keddem Bio-Science Ltd. Procede de decouverte d'un medicament
CN110010199B (zh) * 2019-03-27 2021-01-01 华中师范大学 一种分析识别蛋白质特异性药物结合口袋的方法
CN110390997B (zh) * 2019-07-17 2023-05-30 成都火石创造科技有限公司 一种化学分子式拼接方法
CN113421610B (zh) * 2021-07-01 2023-10-20 北京望石智慧科技有限公司 一种分子叠合构象确定方法、装置以及存储介质

Non-Patent Citations (4)

* Cited by examiner, † Cited by third party
Title
BURKHARD P ET AL: "An example of a protein ligand found by database mining: Description of the docking method and its verification by a 2.3 A X-ray structure of a thrombin-ligand complex.", JOURNAL OF MOLECULAR BIOLOGY, vol. 277, no. 2, 27 March 1998 (1998-03-27), pages 449 - 466, XP000974379, ISSN: 0022-2836 *
JIANG F ET AL: "SOFT DOCKING MATCHING OF MOLECULAR SURFACE CUBES", JOURNAL OF MOLECULAR BIOLOGY, vol. 219, no. 1, 1991, pages 79 - 102, XP000972336, ISSN: 0022-2836 *
JOHN MOUNT ET AL: "Icepick: A flexible surface-based system for molecular diversity", JOURNAL OF MEDICINAL CHEMISTRY, vol. 42, no. 1, 1999, pages 60 - 66, XP002156348, Retrieved from the Internet <URL:http://pubs3.acs.org/s97is.vts> [retrieved on 20001228] *
PARKS CAMDEN A ET AL: "The measurement of molecular diversity by receptor site interaction simulation.", JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, vol. 12, no. 5, 1998, pages 441 - 449, XP000972384, ISSN: 0920-654X *

Also Published As

Publication number Publication date
AU4451100A (en) 2000-10-23
EP1203330A2 (fr) 2002-05-08
WO2000060507A2 (fr) 2000-10-12
CA2369570A1 (fr) 2000-10-12
JP2002541560A (ja) 2002-12-03

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