IL163921A0 - A method for the identification and synthesis of chemical compounds - Google Patents

A method for the identification and synthesis of chemical compounds

Info

Publication number
IL163921A0
IL163921A0 IL16392103A IL16392103A IL163921A0 IL 163921 A0 IL163921 A0 IL 163921A0 IL 16392103 A IL16392103 A IL 16392103A IL 16392103 A IL16392103 A IL 16392103A IL 163921 A0 IL163921 A0 IL 163921A0
Authority
IL
Israel
Prior art keywords
synthesis
identification
chemical compounds
compounds
chemical
Prior art date
Application number
IL16392103A
Other languages
English (en)
Original Assignee
Morphochem Ag Komb Chemie
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 Morphochem Ag Komb Chemie filed Critical Morphochem Ag Komb Chemie
Publication of IL163921A0 publication Critical patent/IL163921A0/xx

Links

Classifications

    • 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
    • B01J19/00—Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J19/0046—Sequential or parallel reactions, e.g. for the synthesis of polypeptides or polynucleotides; Apparatus and devices for combinatorial chemistry or for making molecular arrays
    • 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
    • G16C20/10—Analysis or design of chemical reactions, syntheses or processes
    • 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
    • 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
    • B01J2219/00695—Synthesis control routines, e.g. using computer programs
    • 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
    • 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
    • B01J2219/00718—Type of compounds synthesised
    • B01J2219/0072—Organic compounds
    • 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

Landscapes

  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Organic Chemistry (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Analytical Chemistry (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
IL16392103A 2002-03-22 2003-03-24 A method for the identification and synthesis of chemical compounds IL163921A0 (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US36654802P 2002-03-22 2002-03-22
PCT/EP2003/003054 WO2003080232A1 (fr) 2002-03-22 2003-03-24 Procedes et systemes destines a la decouverte de composes chimiques et a leur synthese

Publications (1)

Publication Number Publication Date
IL163921A0 true IL163921A0 (en) 2005-12-18

Family

ID=28454812

Family Applications (2)

Application Number Title Priority Date Filing Date
IL16392103A IL163921A0 (en) 2002-03-22 2003-03-24 A method for the identification and synthesis of chemical compounds
IL163921A IL163921A (en) 2002-03-22 2004-09-06 Method for the detection and synthesis of chemical compounds

Family Applications After (1)

Application Number Title Priority Date Filing Date
IL163921A IL163921A (en) 2002-03-22 2004-09-06 Method for the detection and synthesis of chemical compounds

Country Status (6)

Country Link
US (1) US20050177280A1 (fr)
EP (1) EP1485198A1 (fr)
AU (1) AU2003223983A1 (fr)
CA (1) CA2478556A1 (fr)
IL (2) IL163921A0 (fr)
WO (1) WO2003080232A1 (fr)

Families Citing this family (28)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2004090692A2 (fr) 2003-04-04 2004-10-21 Icosystem Corporation Procedes et systemes pour le calcul evolutif interactif
US8190443B1 (en) * 2003-05-12 2012-05-29 Alluviam Llc Computerized hazardous material response tool
US7542991B2 (en) * 2003-05-12 2009-06-02 Ouzounian Gregory A Computerized hazardous material response tool
US7333960B2 (en) 2003-08-01 2008-02-19 Icosystem Corporation Methods and systems for applying genetic operators to determine system conditions
US8423323B2 (en) 2005-09-21 2013-04-16 Icosystem Corporation System and method for aiding product design and quantifying acceptance
US7860657B2 (en) * 2006-03-24 2010-12-28 Cramer Richard D Forward synthetic synthon generation and its useto identify molecules similar in 3 dimensional shape to pharmaceutical lead compounds
US7492632B2 (en) * 2006-04-07 2009-02-17 Innovative Silicon Isi Sa Memory array having a programmable word length, and method of operating same
US20080140370A1 (en) * 2006-12-06 2008-06-12 Frank Kuhlmann Multiple Method Identification of Reaction Product Candidates
US20100225650A1 (en) * 2009-03-04 2010-09-09 Grzybowski Bartosz A Networks for Organic Reactions and Compounds
US8538983B2 (en) * 2010-09-21 2013-09-17 Cambridgesoft Corporation Systems, methods, and apparatus for facilitating chemical analyses
CN102117370B (zh) * 2011-03-25 2012-05-30 西安近代化学研究所 基于mol文件格式的氮杂环含能化合物虚拟合成的方法
US9977876B2 (en) 2012-02-24 2018-05-22 Perkinelmer Informatics, Inc. Systems, methods, and apparatus for drawing chemical structures using touch and gestures
US9535583B2 (en) * 2012-12-13 2017-01-03 Perkinelmer Informatics, Inc. Draw-ahead feature for chemical structure drawing applications
AU2014250074B2 (en) 2013-03-13 2019-04-04 Perkinelmer Informatics, Inc. Systems and methods for gesture-based sharing of data between separate electronic devices
US8854361B1 (en) 2013-03-13 2014-10-07 Cambridgesoft Corporation Visually augmenting a graphical rendering of a chemical structure representation or biological sequence representation with multi-dimensional information
US9430127B2 (en) 2013-05-08 2016-08-30 Cambridgesoft Corporation Systems and methods for providing feedback cues for touch screen interface interaction with chemical and biological structure drawing applications
US9751294B2 (en) 2013-05-09 2017-09-05 Perkinelmer Informatics, Inc. Systems and methods for translating three dimensional graphic molecular models to computer aided design format
AU2015301544A1 (en) 2014-08-15 2017-03-02 Massachusetts Institute Of Technology Systems and methods for synthesizing chemical products, including active pharmaceutical ingredients
EP3452220A4 (fr) 2016-05-02 2020-01-01 Massachusetts Institute of Technology Système de synthèse chimique à étapes multiples reconfigurable et composants et procédés associés
US11544449B2 (en) 2016-08-15 2023-01-03 International Business Machines Corporation Annotating chemical reactions
US11056215B2 (en) 2016-08-15 2021-07-06 International Business Machines Corporation Performing chemical textual analysis to discover dangerous chemical pathways
US10817799B2 (en) * 2016-09-09 2020-10-27 International Business Machines Corporation Data-driven models for improving products
US10679733B2 (en) * 2016-10-06 2020-06-09 International Business Machines Corporation Efficient retrosynthesis analysis
KR102558187B1 (ko) 2017-02-17 2023-07-24 메사추세츠 인스티튜트 오브 테크놀로지 제약 정제를 비롯한 정제의 제작을 위한 시스템 및 방법
WO2018160205A1 (fr) 2017-03-03 2018-09-07 Perkinelmer Informatics, Inc. Systèmes et procédés de recherche et d'indexation de documents comprenant des informations chimiques
GB201810944D0 (en) * 2018-07-04 2018-08-15 Univ Court Univ Of Glasgow Machine learning
US11158400B2 (en) 2019-01-11 2021-10-26 General Electric Company Autonomous reasoning and experimentation agent for molecular discovery
CN114220496A (zh) * 2021-11-30 2022-03-22 华南理工大学 一种基于深度学习的逆合成预测方法、装置、介质及设备

Family Cites Families (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001507675A (ja) * 1996-11-04 2001-06-12 ３―ディメンショナル ファーマシューティカルズ インコーポレイテッド 所望の特性を有する化合物を識別するシステム、方法、コンピュータ・プログラム製品
AU3873800A (en) * 1999-03-12 2000-09-28 William J. Mydlowec Method and apparatus for automated design of chemical synthesis routes
WO2002025504A2 (fr) * 2000-09-20 2002-03-28 Lobanov Victor S Procede, systeme, et produit de programme informatique permettant de coder et d'elaborer des produits d'une bibliotheque combinatoire virtuelle

Also Published As

Publication number Publication date
US20050177280A1 (en) 2005-08-11
CA2478556A1 (fr) 2003-10-02
IL163921A (en) 2009-12-24
EP1485198A1 (fr) 2004-12-15
WO2003080232A1 (fr) 2003-10-02
AU2003223983A1 (en) 2003-10-08

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