DK0592421T3 - Sammenlignende molekylefeltanalyse (CoMFA) - Google Patents

Sammenlignende molekylefeltanalyse (CoMFA)

Info

Publication number
DK0592421T3
DK0592421T3 DK91913619.2T DK91913619T DK0592421T3 DK 0592421 T3 DK0592421 T3 DK 0592421T3 DK 91913619 T DK91913619 T DK 91913619T DK 0592421 T3 DK0592421 T3 DK 0592421T3
Authority
DK
Denmark
Prior art keywords
comfa
field analysis
molecular field
comparative molecular
comparative
Prior art date
Application number
DK91913619.2T
Other languages
English (en)
Inventor
Richard D Cramer Iii
Svante B Wold
Original Assignee
Tripos Ass Inc
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 Tripos Ass Inc filed Critical Tripos Ass Inc
Application granted granted Critical
Publication of DK0592421T3 publication Critical patent/DK0592421T3/da

Links

Classifications

    • CCHEMISTRY; METALLURGY
    • C07ORGANIC CHEMISTRY
    • C07KPEPTIDES
    • C07K1/00General methods for the preparation of peptides, i.e. processes for the organic chemical preparation of peptides or proteins of any length
    • GPHYSICS
    • G06COMPUTING; CALCULATING OR COUNTING
    • G06FELECTRIC DIGITAL DATA PROCESSING
    • G06F30/00Computer-aided design [CAD]
    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30Prediction of properties of chemical compounds, compositions or mixtures
    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/80Data visualisation
    • GPHYSICS
    • G06COMPUTING; CALCULATING OR COUNTING
    • G06FELECTRIC DIGITAL DATA PROCESSING
    • G06F2111/00Details relating to CAD techniques
    • G06F2111/08Probabilistic or stochastic CAD

Landscapes

  • Engineering & Computer Science (AREA)
  • Chemical & Material Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Organic Chemistry (AREA)
  • Genetics & Genomics (AREA)
  • Data Mining & Analysis (AREA)
  • Biophysics (AREA)
  • General Health & Medical Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Medicinal Chemistry (AREA)
  • Molecular Biology (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Analytical Chemistry (AREA)
  • Biochemistry (AREA)
  • Computer Hardware Design (AREA)
  • Evolutionary Computation (AREA)
  • Geometry (AREA)
  • General Engineering & Computer Science (AREA)
  • General Physics & Mathematics (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
DK91913619.2T 1991-06-17 1991-06-17 Sammenlignende molekylefeltanalyse (CoMFA) DK0592421T3 (da)

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
PCT/US1991/004292 WO1992022875A1 (en) 1991-06-17 1991-06-17 COMPARATIVE MOLECULAR FIELD ANALYSIS (CoMFA)

Publications (1)

Publication Number Publication Date
DK0592421T3 true DK0592421T3 (da) 1997-10-06

Family

ID=1239656

Family Applications (1)

Application Number Title Priority Date Filing Date
DK91913619.2T DK0592421T3 (da) 1991-06-17 1991-06-17 Sammenlignende molekylefeltanalyse (CoMFA)

Country Status (7)

Country Link
US (2) US5025388A (da)
EP (1) EP0592421B1 (da)
JP (1) JPH06503908A (da)
DE (2) DE69125399T2 (da)
DK (1) DK0592421T3 (da)
GB (1) GB2266391A (da)
WO (1) WO1992022875A1 (da)

Families Citing this family (138)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5025388A (en) * 1988-08-26 1991-06-18 Cramer Richard D Iii Comparative molecular field analysis (CoMFA)
US5260882A (en) * 1991-01-02 1993-11-09 Rohm And Haas Company Process for the estimation of physical and chemical properties of a proposed polymeric or copolymeric substance or material
US5200910A (en) * 1991-01-30 1993-04-06 The Board Of Trustees Of The Leland Stanford University Method for modelling the electron density of a crystal
JP2565005B2 (ja) * 1991-03-08 1996-12-18 富士通株式会社 異種結晶の合成装置
US5241470A (en) * 1992-01-21 1993-08-31 The Board Of Trustees Of The Leland Stanford University Prediction of protein side-chain conformation by packing optimization
US6370479B1 (en) * 1992-02-06 2002-04-09 Fujitsu Limited Method and apparatus for extracting and evaluating mutually similar portions in one-dimensional sequences in molecules and/or three-dimensional structures of molecules
US5353236A (en) * 1992-04-23 1994-10-04 The Board Of Trustees Of The Leland Stanford University High-resolution crystallographic modelling of a macromolecule
US5420805A (en) * 1992-05-05 1995-05-30 The Trustees Of Columbia University In The City Of New York Method and apparatus for designing molecular structures using an analytical solution for effective born radii
US5742290A (en) * 1992-09-03 1998-04-21 Fujitsu Limited Molecular orbital modeling system with an improved function processor
US5581476A (en) 1993-01-28 1996-12-03 Amgen Inc. Computer-based methods and articles of manufacture for preparing G-CSF analogs
US5524188A (en) * 1993-03-01 1996-06-04 Halpern Software, Inc. Viewing three dimensional objects by rotational wobble about multiple axes
US5884230A (en) * 1993-04-28 1999-03-16 Immunex Corporation Method and system for protein modeling
US5453937A (en) * 1993-04-28 1995-09-26 Immunex Corporation Method and system for protein modeling
WO1994028504A1 (en) * 1993-05-21 1994-12-08 Arris Pharmaceutical A machine-learning approach to modeling biological activity for molecular design and to modeling other characteristics
US5703792A (en) * 1993-05-21 1997-12-30 Arris Pharmaceutical Corporation Three dimensional measurement of molecular diversity
US5434796A (en) * 1993-06-30 1995-07-18 Daylight Chemical Information Systems, Inc. Method and apparatus for designing molecules with desired properties by evolving successive populations
US5495423A (en) * 1993-10-25 1996-02-27 Trustees Of Boston University General strategy for vaccine and drug design
US5553004A (en) * 1993-11-12 1996-09-03 The Board Of Trustees Of The Leland Stanford Jr. University Constrained langevin dynamics method for simulating molecular conformations
WO1995014791A1 (en) * 1993-11-26 1995-06-01 Hendry Lawrence B Design of drugs involving receptor-ligand-dna interactions
JP3235763B2 (ja) * 1994-02-28 2001-12-04 富士通株式会社 共通構造抽出装置
US5577239A (en) * 1994-08-10 1996-11-19 Moore; Jeffrey Chemical structure storage, searching and retrieval system
US5687090A (en) * 1994-09-01 1997-11-11 Aspen Technology, Inc. Polymer component characterization method and process simulation apparatus
US5463564A (en) 1994-09-16 1995-10-31 3-Dimensional Pharmaceuticals, Inc. System and method of automatically generating chemical compounds with desired properties
US5740072A (en) * 1994-10-07 1998-04-14 The Trustees Of Columbia Universuty In The City Of New York Rapidly convergent method for boltzmann-weighted ensemble generation in free energy simulations
JPH08123781A (ja) * 1994-10-20 1996-05-17 Fujitsu Ltd 3次元化合物構造式の周辺空間情報を数値データへ変換する方法、並びに、3次元化合物構造式とその周辺空間との相互作用を数値データへ変換する方法
US5612894A (en) * 1995-02-08 1997-03-18 Wertz; David H. System and method for molecular modeling utilizing a sensitivity factor
US5621671A (en) * 1995-03-17 1997-04-15 The United States Of America As Represented By The Secretary Of The Navy Digital simulation of organismal growth
US6341256B1 (en) 1995-03-31 2002-01-22 Curagen Corporation Consensus configurational bias Monte Carlo method and system for pharmacophore structure determination
US5657255C1 (en) * 1995-04-14 2002-06-11 Interleukin Genetics Inc Hierarchic biological modelling system and method
US5784294A (en) * 1995-06-09 1998-07-21 International Business Machines Corporation System and method for comparative molecular moment analysis (CoMMA)
US5978740A (en) * 1995-08-09 1999-11-02 Vertex Pharmaceuticals Incorporated Molecules comprising a calcineurin-like binding pocket and encoded data storage medium capable of graphically displaying them
US6266622B1 (en) * 1995-12-13 2001-07-24 Regents Of The University Of California Nuclear receptor ligands and ligand binding domains
US6185506B1 (en) * 1996-01-26 2001-02-06 Tripos, Inc. Method for selecting an optimally diverse library of small molecules based on validated molecular structural descriptors
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
US6622094B2 (en) * 1996-02-15 2003-09-16 The Trustees Of Columbia University In The City Of New York Method for determining relative energies of two or more different molecules
EA001095B1 (ru) * 1996-03-22 2000-10-30 Юниверсити Оф Гуелф Компьютерный способ создания химических структур, имеющих общие функциональные характеристики
US6108635A (en) * 1996-05-22 2000-08-22 Interleukin Genetics, Inc. Integrated disease information system
US5989835A (en) 1997-02-27 1999-11-23 Cellomics, Inc. System for cell-based screening
US5751605A (en) * 1996-08-15 1998-05-12 Tripos, Inc. Molecular hologram QSAR
GB2317030A (en) * 1996-08-30 1998-03-11 Xenova Ltd Defining a pharmacophore for the design of MDR modulators
US6453246B1 (en) 1996-11-04 2002-09-17 3-Dimensional Pharmaceuticals, Inc. System, method, and computer program product for representing proximity data in a multi-dimensional space
WO1998020459A1 (en) * 1996-11-04 1998-05-14 3-Dimensional Pharmaceuticals, Inc. System, method, and computer program product for the visualization and interactive processing and analysis of chemical data
US6571227B1 (en) 1996-11-04 2003-05-27 3-Dimensional Pharmaceuticals, Inc. Method, system and computer program product for non-linear mapping of multi-dimensional data
US6219440B1 (en) 1997-01-17 2001-04-17 The University Of Connecticut Method and apparatus for modeling cellular structure and function
US5866343A (en) * 1997-04-15 1999-02-02 Universite De Montreal Energetically favorable binding site determination between two molecules
US5962669A (en) * 1997-06-02 1999-10-05 The Regents Of The University Of California Nucleic acid encoding prion protein variant
EP0986396A4 (en) 1997-06-02 2003-05-02 Univ California PRION PROTEIN MODULATION FACTOR (PPMF) AND PRION RESISTANT ANIMALS
US6829540B1 (en) 1997-08-22 2004-12-07 Purdue Research Foundation Drug discovery using multiple membrane mimetic affinities
ATE219847T1 (de) 1997-09-05 2002-07-15 Accelrys Inc Interaktionsmodellierung mit atomaren parametern und anisotropischer dipol-polarisierbarkeit
US6051029A (en) * 1997-10-31 2000-04-18 Entelos, Inc. Method of generating a display for a dynamic simulation model utilizing node and link representations
US6069629A (en) * 1997-11-25 2000-05-30 Entelos, Inc. Method of providing access to object parameters within a simulation model
US6078739A (en) * 1997-11-25 2000-06-20 Entelos, Inc. Method of managing objects and parameter values associated with the objects within a simulation model
US6708141B1 (en) 1998-01-16 2004-03-16 The University Of Connecticut Method for modeling cellular structure and function
GB9803466D0 (en) 1998-02-19 1998-04-15 Chemical Computing Group Inc Discrete QSAR:a machine to determine structure activity and relationships for high throughput screening
IL138100A0 (en) * 1998-02-26 2001-10-31 Openeye Scient Inc Method and apparatus for evaluating molecular similarity
US7110888B1 (en) * 1998-02-26 2006-09-19 Openeye Scientific Software, Inc. Method for determining a shape space for a set of molecules using minimal metric distances
WO1999055682A1 (en) * 1998-04-29 1999-11-04 Georgetown University Methods of identifying and using hla binding compounds as hla-agonists and antagonists
US6839634B1 (en) 1998-09-11 2005-01-04 The Institute Of Physical And Chemical Research Method for predicting reaction characteristics of molecules
WO2000029984A2 (en) * 1998-11-13 2000-05-25 Cellomics, Inc. Methods and system for efficient collection and storage of experimental data
EP1163639A4 (en) * 1999-01-27 2006-08-09 Scripps Research Inst PROTEIN MODELING TOOLS
US7912689B1 (en) * 1999-02-11 2011-03-22 Cambridgesoft Corporation Enhancing structure diagram generation through use of symmetry
US7295931B1 (en) 1999-02-18 2007-11-13 Cambridgesoft Corporation Deriving fixed bond information
US6904423B1 (en) 1999-02-19 2005-06-07 Bioreason, Inc. Method and system for artificial intelligence directed lead discovery through multi-domain clustering
WO2000049539A1 (en) * 1999-02-19 2000-08-24 Bioreason, Inc. Method and system for artificial intelligence directed lead discovery through multi-domain clustering
US6349265B1 (en) * 1999-03-24 2002-02-19 International Business Machines Corporation Method and apparatus for mapping components of descriptor vectors for molecular complexes to a space that discriminates between groups
US7356415B1 (en) 1999-03-24 2008-04-08 International Business Machines Corporation Similarity searching of molecules based upon descriptor vectors characterizing molecular regions
EP1173814A2 (en) * 1999-04-16 2002-01-23 Entelos, Inc. Method and apparatus for conducting linked simulation operations utilizing a computer-based system model
US6343257B1 (en) * 1999-04-23 2002-01-29 Peptor Ltd. Identifying pharmacophore containing combinations of scaffold molecules and substituents from a virtual library
EP1360560A4 (en) * 1999-04-26 2007-07-18 Novascreen Biosciences Corp RECEPTOR SELECTIVITY ILLUSTRATION
US6555660B2 (en) * 2000-01-10 2003-04-29 Maxygen Holdings Ltd. G-CSF conjugates
US6646110B2 (en) * 2000-01-10 2003-11-11 Maxygen Holdings Ltd. G-CSF polypeptides and conjugates
US6831158B2 (en) * 2000-01-10 2004-12-14 Maxygen Holdings Ltd. G-CSF conjugates
WO2001055951A2 (en) 2000-01-25 2001-08-02 Cellomics, Inc. Method and system for automated inference of physico-chemical interaction knowl edge
WO2001057495A2 (en) * 2000-02-01 2001-08-09 The Government Of The United States Of America As Represented By The Secretary, Department Of Health & Human Services Methods for predicting the biological, chemical, and physical properties of molecules from their spectral properties
US6898533B1 (en) 2000-02-01 2005-05-24 The United States Of America As Represented By The Department Of Health And Human Services Methods for predicting the biological, chemical, and physical properties of molecules from their spectral properties
US6625585B1 (en) 2000-02-18 2003-09-23 Bioreason, Inc. Method and system for artificial intelligence directed lead discovery though multi-domain agglomerative clustering
US7416524B1 (en) 2000-02-18 2008-08-26 Johnson & Johnson Pharmaceutical Research & Development, L.L.C. System, method and computer program product for fast and efficient searching of large chemical libraries
US6671627B2 (en) 2000-02-29 2003-12-30 3-D Pharmaceuticals, Inc. Method and computer program product for designing combinatorial arrays
US6907350B2 (en) * 2000-03-13 2005-06-14 Chugai Seiyaku Kabushiki Kaisha Method, system and apparatus for handling information on chemical substances
AU2001247627A1 (en) 2000-03-22 2001-10-03 3-Dimensional Pharmaceuticals, Inc. System, method, and computer program product for representing object relationships in a multidimensional space
AU2001249805A1 (en) 2000-04-03 2001-10-15 3-Dimensional Pharmaceuticals, Inc. Method, system, and computer program product for representing object relationships in a multidimensional space
US7356419B1 (en) 2000-05-05 2008-04-08 Cambridgesoft Corporation Deriving product information
US7272509B1 (en) * 2000-05-05 2007-09-18 Cambridgesoft Corporation Managing product information
AU2001264856A1 (en) * 2000-05-24 2001-12-03 The Board Of Trustees Of The Leland Stanford Junior University Inhibitors of viral infection
US20020025535A1 (en) * 2000-06-15 2002-02-28 Diller David J. Prioritization of combinatorial library screening
WO2002017149A2 (en) * 2000-08-22 2002-02-28 3-Dimensional Pharmaceuticals.Inc Method, system, and computer program product for determining properties of combinatorial library products from features of library building blocks
US6813615B1 (en) 2000-09-06 2004-11-02 Cellomics, Inc. Method and system for interpreting and validating experimental data with automated reasoning
AU2001292740A1 (en) * 2000-09-20 2002-04-02 Dimitris K. Agrafiotis Method, system, and computer program product for encoding and building products of a virtual combinatorial library
JP2004534289A (ja) * 2000-11-02 2004-11-11 プロテイン メカニクス, インコーポレイテッド 分子モデリングの自己確認のための方法
WO2002061419A1 (en) * 2001-01-29 2002-08-08 3-Dimensional Pharmaceuticals, Inc. Method, system, and computer program product for analyzing combinatorial libraries
AU2002256166A1 (en) * 2001-04-25 2002-11-11 Bristol-Myers Squibb Company Method of molecular structure recognition
WO2002102820A1 (en) 2001-06-20 2002-12-27 Nuevolution A/S Nucleoside derivatives for library preparation
AU2002325819B2 (en) * 2001-07-11 2008-06-19 Maxygen, Inc. G-CSF Conjugates
US7516018B2 (en) * 2001-07-25 2009-04-07 Tripos, L.P. Structural unit analysis
US20030129617A1 (en) * 2001-07-31 2003-07-10 Artem Tcherkassov Calculating a biological characteristic property of a molecule by correlation analysis
US20030148386A1 (en) * 2001-11-09 2003-08-07 North Dakota State University Method for drug design using comparative molecular field analysis (CoMFA) extended for multi-mode/multi-species ligand binding and disposition
WO2003072747A2 (en) * 2002-02-25 2003-09-04 Cramer Richard D COMPARATIVE MOLECULAR FIELD ANALYSIS (CoMFA) UTILIZING TOPOMERIC ALIGNMENT OF MOLECULAR FRAGMENTS
US6671628B2 (en) 2002-03-04 2003-12-30 Chemnavigator, Inc. Methods for identifying a molecule that may bind to a target molecule
US7996156B2 (en) * 2002-03-07 2011-08-09 The United States Of America As Represented By The Secretary, Department Of Health And Human Services Methods for predicting properties of molecules
ATE414769T1 (de) 2002-03-15 2008-12-15 Nuevolution As Eine verbesserte methode zur synthese von matritzenabhängigen molekülen
US7590517B2 (en) * 2002-05-28 2009-09-15 The Trustees Of The University Of Pennsylvania Methods, systems, and computer program products for computational analysis and design of amphiphilic polymers
WO2004013070A2 (en) 2002-08-01 2004-02-12 Nuevolution A/S Multi-step synthesis of templated molecules
US20040034481A1 (en) * 2002-08-16 2004-02-19 Hurst John R. Methods for identifying a prospective binding site on a target molecule and for characterizing a site on a target molecule
GB2392746B (en) * 2002-09-06 2004-07-28 Cresset Biomolecular Discovery Comparison of molecules using field points
KR20050055752A (ko) * 2002-10-07 2005-06-13 니폰 조키 세야쿠 가부시키가이샤 3차원 구조 활성상관법
LT2348125T (lt) 2002-10-30 2017-09-11 Nuevolution A/S Bifunkcinio komplekso sintezės būdas
ATE450609T1 (de) 2002-12-19 2009-12-15 Nuevolution As Durch quasizufallsstrukturen und funktionen geführte synthesemethode
US20040186815A1 (en) * 2002-12-20 2004-09-23 Stockfisch Thomas P. Method for accommodating missing descriptor and property data while training neural network models
US7826979B2 (en) * 2003-02-14 2010-11-02 Vertex Pharmaceuticals Incorporated Method of modeling complex formation between a query ligan and a target molecule
WO2004074429A2 (en) 2003-02-21 2004-09-02 Nuevolution A/S Method for producing second-generation library
US11118215B2 (en) 2003-09-18 2021-09-14 Nuevolution A/S Method for obtaining structural information concerning an encoded molecule and method for selecting compounds
US20060052943A1 (en) * 2004-07-28 2006-03-09 Karthik Ramani Architectures, queries, data stores, and interfaces for proteins and drug molecules
US7493333B2 (en) * 2004-09-03 2009-02-17 Biowisdom Limited System and method for parsing and/or exporting data from one or more multi-relational ontologies
US20060053382A1 (en) * 2004-09-03 2006-03-09 Biowisdom Limited System and method for facilitating user interaction with multi-relational ontologies
US7496593B2 (en) 2004-09-03 2009-02-24 Biowisdom Limited Creating a multi-relational ontology having a predetermined structure
US7505989B2 (en) 2004-09-03 2009-03-17 Biowisdom Limited System and method for creating customized ontologies
US20060053172A1 (en) * 2004-09-03 2006-03-09 Biowisdom Limited System and method for creating, editing, and using multi-relational ontologies
US20060074833A1 (en) * 2004-09-03 2006-04-06 Biowisdom Limited System and method for notifying users of changes in multi-relational ontologies
US20060053174A1 (en) * 2004-09-03 2006-03-09 Bio Wisdom Limited System and method for data extraction and management in multi-relational ontology creation
US20060053173A1 (en) * 2004-09-03 2006-03-09 Biowisdom Limited System and method for support of chemical data within multi-relational ontologies
US20060053175A1 (en) * 2004-09-03 2006-03-09 Biowisdom Limited System and method for creating, editing, and utilizing one or more rules for multi-relational ontology creation and maintenance
US20060053171A1 (en) * 2004-09-03 2006-03-09 Biowisdom Limited System and method for curating one or more multi-relational ontologies
JP4688467B2 (ja) * 2004-10-15 2011-05-25 株式会社菱化システム 受容体−リガンド安定複合体構造探索方法
US7797144B2 (en) * 2005-03-18 2010-09-14 Eve Zoebisch Molecular modeling method and system
KR20080027291A (ko) 2005-06-01 2008-03-26 맥시겐 홀딩스 엘티디 피이지화된 지-씨에스에프 폴리펩타이드 및 그 제조방법
DK2341140T3 (da) 2005-12-01 2017-11-06 Nuevolution As Fremgangsmåde til enzymatisk kodning ved effektiv syntese af store biblioteker
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
US20090228463A1 (en) * 2008-03-10 2009-09-10 Cramer Richard D Method for Searching Compound Databases Using Topomeric Shape Descriptors and Pharmacophoric Features Identified by a Comparative Molecular Field Analysis (CoMFA) Utilizing Topomeric Alignment of Molecular Fragments
US8374837B2 (en) * 2008-06-04 2013-02-12 Silicos Nv Descriptors of three-dimensional objects, uses thereof and a method to generate the same
EA035311B1 (ru) 2009-02-13 2020-05-27 Икс-Чем, Инк. Способ маркировки днк-кодируемых химических библиотек
SI2558577T1 (sl) 2010-04-16 2019-05-31 Nuevolution A/S Bifunkcionalni kompleksi in metode za pripravo in uporabo takšnih kompleksov
EP2447865A1 (en) 2010-10-29 2012-05-02 COSMOlogic GmbH & Co. KG Molecular field analysis based on cosmo polarization densities
BR112014005205A2 (pt) 2011-09-07 2017-03-21 X-Chem Inc métodos para etiquetar bibliotecas codificadas com dna
CN102682209B (zh) * 2012-05-03 2014-11-05 桂林理工大学 有机污染物定量结构活性相关建模的变量筛选方法
US11674135B2 (en) 2012-07-13 2023-06-13 X-Chem, Inc. DNA-encoded libraries having encoding oligonucleotide linkages not readable by polymerases
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
CN103150482B (zh) * 2013-03-28 2016-03-16 湖南中烟工业有限责任公司 一种基于pls确定烘丝工艺参数影响因子的方法
JP6273470B2 (ja) * 2013-05-10 2018-02-07 ナノフォトン株式会社 分子振動の表示方法

Family Cites Families (12)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US4473889A (en) * 1981-09-11 1984-09-25 Leeds & Northrup Company Remote correlation of sequence of events
US4461619A (en) * 1981-12-29 1984-07-24 Medical College Of Georgia Research Inst. Method of predicting biological activity of compounds by nucleic acid models
JPS58175077A (ja) * 1982-04-07 1983-10-14 Nippon Kagaku Gijutsu Joho Center 化合物の立体化学情報記憶方法及び装置
US4642762A (en) * 1984-05-25 1987-02-10 American Chemical Society Storage and retrieval of generic chemical structure representations
US4704692A (en) * 1986-09-02 1987-11-03 Ladner Robert C Computer based system and method for determining and displaying possible chemical structures for converting double- or multiple-chain polypeptides to single-chain polypeptides
US4835708A (en) * 1987-07-06 1989-05-30 Spectra Physics, Inc. Method and apparatus for analysis of chromatograms using cross-correlation and moment analysis
JPH01159767A (ja) * 1987-12-16 1989-06-22 Toshiba Corp 化学分子構造表示装置
US5025388A (en) * 1988-08-26 1991-06-18 Cramer Richard D Iii Comparative molecular field analysis (CoMFA)
WO1990002809A1 (en) * 1988-09-02 1990-03-22 Protein Engineering Corporation Generation and selection of recombinant varied binding proteins
EP0431189A4 (en) * 1989-06-30 1992-04-22 Hitachi, Ltd. Method of assisting material design and apparatus therefor
JPH0353380A (ja) * 1989-07-20 1991-03-07 Fuji Photo Film Co Ltd 化合物の対称性の処理方法
SE470430B (sv) * 1989-09-18 1994-02-21 Tore Brinck Sätt att utnyttja kvantkemiska metoder vid molekyl-design

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Publication number Publication date
EP0592421A1 (en) 1994-04-20
DE69125399T2 (de) 1997-10-23
US5025388A (en) 1991-06-18
US5307287A (en) 1994-04-26
WO1992022875A1 (en) 1992-12-23
EP0592421B1 (en) 1997-03-26
JPH06503908A (ja) 1994-04-28
EP0592421A4 (da) 1994-08-31
DE592421T1 (de) 1994-08-18
DE69125399D1 (de) 1997-04-30
GB2266391A (en) 1993-10-27
GB9315049D0 (en) 1993-09-01

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