BR9909179A - Computer-based process and system for searching a plurality of compounds, and computer programming product for searching a plurality of compounds - Google Patents

Computer-based process and system for searching a plurality of compounds, and computer programming product for searching a plurality of compounds

Info

Publication number
BR9909179A
BR9909179A BR9909179-8A BR9909179A BR9909179A BR 9909179 A BR9909179 A BR 9909179A BR 9909179 A BR9909179 A BR 9909179A BR 9909179 A BR9909179 A BR 9909179A
Authority
BR
Brazil
Prior art keywords
searching
compounds
computer
present
based process
Prior art date
Application number
BR9909179-8A
Other languages
Portuguese (pt)
Inventor
Jonathan W Greene
John Mount
Original Assignee
Dupont Pharmaceuticals Res Lab
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 Dupont Pharmaceuticals Res Lab filed Critical Dupont Pharmaceuticals Res Lab
Publication of BR9909179A publication Critical patent/BR9909179A/en

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
    • G16C20/60—In silico combinatorial chemistry
    • 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
    • G16C20/64—Screening of libraries
    • 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

Landscapes

  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Theoretical Computer Science (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Medicinal Chemistry (AREA)
  • Library & Information Science (AREA)
  • Physics & Mathematics (AREA)
  • Molecular Biology (AREA)
  • Biophysics (AREA)
  • Biochemistry (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Medical Informatics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)

Abstract

"PROCESSO E SISTEMA COM BASE EM COMPUTADOR PARA PESQUISAR UMA PLURALIDADE DE COMPOSTOS, E, PRODUTO DE PROGRAMAçãO DE COMPUTADOR PARA PESQUISAR UMA PLURALIDADE DE COMPOSTOS". De acordo com a presente invenção, podem ser providas técnicas eficientes e efetivas para pesquisar por entidades químicas possuindo propriedades, desejadas. Em uma concretização particular de acordo com a presente invenção, são providas técnicas para procurar uma biblioteca virtual de compostos de modo a identificar reagentes de componentes que, quando combinados, podem produzir compostos possuindo um conjunto de propriedades desejáveis. Processos e sistemas de acordo com a presente invenção permitem pesquisadores e cientistas a identificarem novos produtos químicos promissores na pesquisa para novas e melhores substâncias."COMPUTER-BASED PROCESS AND SYSTEM FOR SEARCHING A COMPUTER PLURALITY, AND, COMPUTER PROGRAMMING PRODUCT FOR SEARCHING A COMPOUND PLURALITY". In accordance with the present invention, efficient and effective techniques for searching for chemical entities having desired properties can be provided. In a particular embodiment according to the present invention, techniques are provided to search for a virtual library of compounds in order to identify reagent components that, when combined, can produce compounds having a set of desirable properties. Processes and systems according to the present invention allow researchers and scientists to identify promising new chemicals in the search for new and better substances.

BR9909179-8A 1998-03-27 1999-03-25 Computer-based process and system for searching a plurality of compounds, and computer programming product for searching a plurality of compounds BR9909179A (en)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
US7975098P 1998-03-27 1998-03-27
US27299699A 1999-03-18 1999-03-18
PCT/US1999/006611 WO1999050770A1 (en) 1998-03-27 1999-03-25 Method and system for search of implicitly described virtual libraries

Publications (1)

Publication Number Publication Date
BR9909179A true BR9909179A (en) 2001-10-16

Family

ID=26762386

Family Applications (1)

Application Number Title Priority Date Filing Date
BR9909179-8A BR9909179A (en) 1998-03-27 1999-03-25 Computer-based process and system for searching a plurality of compounds, and computer programming product for searching a plurality of compounds

Country Status (9)

Country Link
EP (1) EP1066578A1 (en)
JP (1) JP2004515447A (en)
AU (1) AU3116199A (en)
BR (1) BR9909179A (en)
CA (1) CA2326134A1 (en)
IL (1) IL138726A0 (en)
NO (1) NO20004831L (en)
PL (1) PL343324A1 (en)
WO (1) WO1999050770A1 (en)

Families Citing this family (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US7657378B1 (en) * 2000-03-30 2010-02-02 Council Of Scientific & Industrial Research Computer based method for identifying peptides useful as drug targets
EP1721268A1 (en) * 2004-03-05 2006-11-15 Applied Research Systems ARS Holding N.V. Method for fast substructure searching in non-enumerated chemical libraries
EP1628234A1 (en) * 2004-06-07 2006-02-22 Universita' Degli Studi di Milano-Bicocca Method of construction and selection of virtual libraries in combinatorial chemistry
US10192010B1 (en) 2016-05-25 2019-01-29 X Development Llc Simulation of chemical reactions via multiple processing threads

Family Cites Families (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO1997027559A1 (en) * 1996-01-26 1997-07-31 Patterson David E Method of creating and searching a molecular virtual library using validated molecular structure descriptors
EP0818744A3 (en) * 1996-07-08 1998-07-08 Proteus Molecular Design Limited Process for selecting candidate drug compounds

Also Published As

Publication number Publication date
WO1999050770A1 (en) 1999-10-07
NO20004831L (en) 2000-11-20
IL138726A0 (en) 2001-10-31
JP2004515447A (en) 2004-05-27
EP1066578A1 (en) 2001-01-10
NO20004831D0 (en) 2000-09-26
AU3116199A (en) 1999-10-18
PL343324A1 (en) 2001-08-13
CA2326134A1 (en) 1999-10-07

Similar Documents

Publication Publication Date Title
McLafferty Mass spectrometry of organic ions
BR0316101A (en) Anticd33 antibodies and process for treating acute meloid leukemia using the same.
IL115292A (en) Computer based system and method of automatically generating chemical compounds
BR9908071A (en) System for forming, dividing and processing electronic program guides
BR9815652A (en) Production and purification of succinic acid
BR0306985A (en) Fragmented metadata indexing structure, multiple key indexing structure, and computer readable media
Vaishnavi Computing point enclosures
BR9909179A (en) Computer-based process and system for searching a plurality of compounds, and computer programming product for searching a plurality of compounds
Du et al. Maintaining quasi serializability in multidatabase systems
BR0103843A (en) Polymeric additive system, process to produce the same, polymeric composition, and process to produce the same
BR9915383A (en) Process of processing task signals in a processing system, processing system having multiple processing units for processing task signals, and, task signal queue in a processing system
BR9203440A (en) PROCESS OF PRODUCING A CATALYST USED IN CHEMISTRY OR PETROCHEMISTRY FOR THE CHEMICAL TRANSFORMATION OF A REACTIONAL GAS MIXTURE CONTAINING AT LEAST ONE CARBONED COMPOUND, CATALYST AS WELL AS ITS APPLICATION
BR0115505A (en) Database Integrity in an Internet Ecommerce Environment
BR9901663A (en) Computer system and method for preparing a medium that can be read on a computer.
BR0307222A (en) Processes for hydrogenating a polyester oligomer and preparing a polyester
BR9810098A (en) Process for reducing the concentration of viral and molecular pathogens in a biological material
Tenopir Searching by controlled vocabulary or free text?
BR0211083A (en) Suspension hydrocarbon synthesis process to form hydrocarbons, and hydrocarbon wax product
Miller Applying TOC in the real world.
IT8919546A0 (en) CONTAINERS IMPERMEABLE TO HYDROCARBON VAPORS AND PROCESS FOR THEIR PRODUCTION.
ES2124055T3 (en) METHOD FOR EXTRACTING SULPHONE PRESENT IN HYDROCARBONS.
Hanson et al. Selenium-sulfur analogs. 1. Synthesis and biochemical evaluation of selenotetramisole
BR9808906A (en) Process for producing refrigerant and system for providing used refrigerant with a process for fractionating hydrocarbons
WO2002074233A3 (en) System and method for creating a series of three dimensional glycan structures databases and their applications
Sabine Chelates in analytical chemistry, vol. 1: Edited by HA Flaschka and AJ Barnard, Jr. Marcel Dekker, New York, 1967. xii+ 418 pp. $18.75

Legal Events

Date Code Title Description
FA10 Dismissal: dismissal - article 33 of industrial property law
B11Y Definitive dismissal - extension of time limit for request of examination expired [chapter 11.1.1 patent gazette]