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AU4565600A - Identifying active molecules using physico-chemical parameters - Google Patents

Identifying active molecules using physico-chemical parameters

Info

Publication number
AU4565600A
AU4565600A AU45656/00A AU4565600A AU4565600A AU 4565600 A AU4565600 A AU 4565600A AU 45656/00 A AU45656/00 A AU 45656/00A AU 4565600 A AU4565600 A AU 4565600A AU 4565600 A AU4565600 A AU 4565600A
Authority
AU
Australia
Prior art keywords
physico
active molecules
chemical parameters
identifying active
identifying
Prior art date
Legal status (The legal status 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 status listed.)
Abandoned
Application number
AU45656/00A
Inventor
Philippe Clair
Roger Lahana
Abdelaziz Yasri
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Synt EM SA
Original Assignee
Synt EM SA
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 Synt EM SA filed Critical Synt EM SA
Publication of AU4565600A publication Critical patent/AU4565600A/en
Abandoned legal-status Critical Current

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
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
    • 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
    • G16C20/60—In silico combinatorial chemistry
    • G16C20/64—Screening of libraries
    • 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
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B01—PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01J—CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00—Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274—Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068—Means for controlling the apparatus of the process
    • B01J2219/00686—Automatic
    • B01J2219/00689—Automatic using computers
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B01—PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01J—CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00—Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274—Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068—Means for controlling the apparatus of the process
    • B01J2219/007—Simulation or vitual synthesis
    • C—CHEMISTRY; METALLURGY
    • C40—COMBINATORIAL TECHNOLOGY
    • C40B—COMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES
    • C40B40/00—Libraries per se, e.g. arrays, mixtures
    • 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
    • G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
    • 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
    • G16C20/60—In silico combinatorial chemistry

Landscapes

  • Life Sciences & Earth Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Computing Systems (AREA)
  • Medicinal Chemistry (AREA)
  • Library & Information Science (AREA)
  • Biophysics (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Medical Informatics (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
AU45656/00A 1999-06-18 2000-05-15 Identifying active molecules using physico-chemical parameters Abandoned AU4565600A (en)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
EP99401526 1999-06-18
EP99401526 1999-06-18
PCT/EP2000/004338 WO2000079263A2 (en) 1999-06-18 2000-05-15 Identifying active molecules using physico-chemical parameters

Publications (1)

Publication Number Publication Date
AU4565600A true AU4565600A (en) 2001-01-09

Family

ID=8242016

Family Applications (1)

Application Number Title Priority Date Filing Date
AU45656/00A Abandoned AU4565600A (en) 1999-06-18 2000-05-15 Identifying active molecules using physico-chemical parameters

Country Status (2)

Country Link
AU (1) AU4565600A (en)
WO (1) WO2000079263A2 (en)

Families Citing this family (10)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
AU2002215028B2 (en) * 2000-10-17 2007-11-15 Laboratoires Serono Sa Method of operating a computer system to perform a discrete substructural analysis
AU2002308118A1 (en) * 2001-04-06 2002-10-21 Axxima Pharmaceuticals Ag Method for generating a quantitative structure property activity relationship
AU2002317910B2 (en) * 2001-06-07 2008-06-19 Via Pharmaceuticals, Inc. Cyclic nucleotide phosphodiesterase inhibitors, preparation and uses thereof
WO2003015001A2 (en) * 2001-08-03 2003-02-20 Synt:Em S.A. Method for identification of protein function
EP1326183A1 (en) * 2002-01-08 2003-07-09 Synt:Em S.A. Method for silico screening of molecules
DE10311187B4 (en) 2003-03-12 2006-08-10 Otto Bock Healthcare Gmbh Orthopedic technical aid with a locking device
CN102930113B (en) * 2012-11-14 2015-06-17 华南农业大学 Building method of two-level fitting quantitative structure-activity relationship (QSAR) model for forecasting compound activity
CN107024558A (en) * 2017-01-10 2017-08-08 内江师范学院 A kind of organic compound molecule structure parameterization characterizing method
CN107085672B (en) * 2017-05-24 2018-05-29 中国环境科学研究院 A kind of toxicity prediction method for being applied to formulate water quality benchmark
CN109360610B (en) * 2018-11-26 2019-11-15 西南石油大学 A method of the chemical molecular toxicity prediction model based on fuzzy neural network

Family Cites Families (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO1998020437A2 (en) * 1996-11-04 1998-05-14 3-Dimensional Pharmaceuticals, Inc. System, method and computer program product for identifying chemical compounds having desired properties
JP2001523233A (en) * 1997-04-17 2001-11-20 グラクソ、グループ、リミテッド Statistical deconvolution of mixtures
EP1010094A4 (en) * 1997-09-03 2001-03-07 Commw Scient Ind Res Org Compound screening system

Also Published As

Publication number Publication date
WO2000079263A3 (en) 2001-05-17
WO2000079263A2 (en) 2000-12-28

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Legal Events

Date Code Title Description
MK6 Application lapsed section 142(2)(f)/reg. 8.3(3) - pct applic. not entering national phase