JP2004515447A - Method and system for searching implicitly described virtual libraries - Google Patents

Method and system for searching implicitly described virtual libraries Download PDF

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JP2004515447A
JP2004515447A JP2000541614A JP2000541614A JP2004515447A JP 2004515447 A JP2004515447 A JP 2004515447A JP 2000541614 A JP2000541614 A JP 2000541614A JP 2000541614 A JP2000541614 A JP 2000541614A JP 2004515447 A JP2004515447 A JP 2004515447A
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searching
present
described virtual
implicitly described
virtual libraries
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JP2004515447A5 (en
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ダブリュ． グリーン，ジョナサン
マウント，ジョン
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デュポン ファーマシューティカルズ リサーチ ラボラトリーズ，インコーポレイティド
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    • 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

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  • Health & Medical Sciences (AREA)
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  • Bioinformatics & Cheminformatics (AREA)
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  • Spectroscopy & Molecular Physics (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Investigating Or Analysing Biological Materials (AREA)

Abstract

本発明によれば、望ましい性質を有する化学的対象物をサーチする効率的で有効な方法が提供されうる。本発明による特定の態様において、結合されて、一連の望ましい性質を有する化合物を生じる反応物成分を同定するために、化合物の仮想図書館をサーチする方法が提供される。本発明による方法およびシステムは、研究者および科学者に、新しく、もっと良好な物質のサーチで、有望な新しい化合物を同定することを可能にする。According to the present invention, an efficient and effective method for searching for a chemical object having desirable properties can be provided. In certain embodiments according to the present invention, there is provided a method of searching a virtual library of compounds to identify reactant components that are combined to yield a compound having a range of desirable properties. The methods and systems according to the present invention enable researchers and scientists to identify promising new compounds in the search for new and better substances.

Description

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Claims (1)

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JP2000541614A 1998-03-27 1999-03-25 Method and system for searching implicitly described virtual libraries Pending JP2004515447A (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 (2)

Publication Number Publication Date
JP2004515447A true JP2004515447A (en) 2004-05-27
JP2004515447A5 JP2004515447A5 (en) 2004-12-24

Family

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Family Applications (1)

Application Number Title Priority Date Filing Date
JP2000541614A Pending JP2004515447A (en) 1998-03-27 1999-03-25 Method and system for searching implicitly described virtual libraries

Country Status (9)

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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
CA2245935C (en) * 1996-01-26 2004-07-20 David E. Patterson 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
EP1066578A1 (en) 2001-01-10
BR9909179A (en) 2001-10-16
CA2326134A1 (en) 1999-10-07
NO20004831D0 (en) 2000-09-26
PL343324A1 (en) 2001-08-13
AU3116199A (en) 1999-10-18
WO1999050770A1 (en) 1999-10-07
IL138726A0 (en) 2001-10-31
NO20004831L (en) 2000-11-20

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