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AU7390994A - Molecular modelling and drug design - Google Patents

Molecular modelling and drug design

Info

Publication number
AU7390994A
AU7390994A AU73909/94A AU7390994A AU7390994A AU 7390994 A AU7390994 A AU 7390994A AU 73909/94 A AU73909/94 A AU 73909/94A AU 7390994 A AU7390994 A AU 7390994A AU 7390994 A AU7390994 A AU 7390994A
Authority
AU
Australia
Prior art keywords
drug design
molecular modelling
modelling
molecular
drug
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
AU73909/94A
Inventor
Johan Aqvist
Carmen Medina
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.)
Symbicom AB
Original Assignee
Symbicom AB
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 Symbicom AB filed Critical Symbicom AB
Publication of AU7390994A publication Critical patent/AU7390994A/en
Abandoned legal-status Critical Current

Links

Classifications

    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K1/00—General methods for the preparation of peptides, i.e. processes for the organic chemical preparation of peptides or proteins of any length
    • 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
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • 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
    • G16C20/50—Molecular design, e.g. of drugs
    • 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
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like

Landscapes

  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • General Health & Medical Sciences (AREA)
  • Medicinal Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Biophysics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Theoretical Computer Science (AREA)
  • Biotechnology (AREA)
  • Medical Informatics (AREA)
  • Evolutionary Biology (AREA)
  • Organic Chemistry (AREA)
  • Computing Systems (AREA)
  • Analytical Chemistry (AREA)
  • Biochemistry (AREA)
  • Genetics & Genomics (AREA)
  • Molecular Biology (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Peptides Or Proteins (AREA)
AU73909/94A 1993-08-25 1993-08-25 Molecular modelling and drug design Abandoned AU7390994A (en)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
DK960/93 1993-08-25
DK93960A DK96093D0 (en) 1993-08-25 1993-08-25 IMPROVEMENTS IN MOLECULAR MODELING AND DRUG DESIGN
PCT/IB1994/000257 WO1995006293A1 (en) 1993-08-25 1994-08-25 Molecular modelling and drug design

Publications (1)

Publication Number Publication Date
AU7390994A true AU7390994A (en) 1995-03-21

Family

ID=8099445

Family Applications (1)

Application Number Title Priority Date Filing Date
AU73909/94A Abandoned AU7390994A (en) 1993-08-25 1993-08-25 Molecular modelling and drug design

Country Status (3)

Country Link
AU (1) AU7390994A (en)
DK (1) DK96093D0 (en)
WO (1) WO1995006293A1 (en)

Families Citing this family (21)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US6420127B1 (en) 1994-11-18 2002-07-16 Washington University Compounds and pharmaceutical compositions for the treatment and prophylaxis of bacterial infections
US6872542B1 (en) 1993-11-18 2005-03-29 Siga Pharmaceuticals, Inc. Treatment or prophylaxis of diseases caused by pilus-forming bacteria
ES2225834T3 (en) * 1993-11-18 2005-03-16 Washington University PHARMACEUTICAL COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT AND PROFILAXIS OF BACTERIAL INFECTIONS.
US5854992A (en) * 1996-09-26 1998-12-29 President And Fellows Of Harvard College System and method for structure-based drug design that includes accurate prediction of binding free energy
US5968737A (en) * 1996-11-12 1999-10-19 The University Of Mississippi Method of identifying inhibitors of glutathione S-transferase (GST) gene expression
EP1228370A2 (en) * 1999-11-10 2002-08-07 Structural Bioinformatics Inc. Computationally derived protein structures in pharmacogenomics
EP1401850A1 (en) 2001-06-20 2004-03-31 Nuevolution A/S Nucleoside derivatives for library preparation
DE60324778D1 (en) 2002-03-15 2009-01-02 Nuevolution As AN IMPROVED METHOD FOR SYNTHESIS OF MATTRESS-RELATED MOLECULES
EP1539980B1 (en) 2002-08-01 2016-02-17 Nuevolution A/S Library of complexes comprising small non-peptide molecules and double-stranded oligonucleotides identifying the molecules
EP1558744B1 (en) 2002-10-30 2011-06-15 Nuevolution A/S Enzymatic encoding
DE60330406D1 (en) 2002-12-19 2010-01-14 Nuevolution As THROUGH QUASIZATIONAL STRUCTURES AND FUNCTIONS OF SYNTHESIS METHOD
WO2004074429A2 (en) 2003-02-21 2004-09-02 Nuevolution A/S Method for producing second-generation library
DK1670939T3 (en) 2003-09-18 2010-03-01 Nuevolution As Method for obtaining structural information on a coded molecule and method for selecting compounds
EP3305900B1 (en) * 2005-12-01 2021-07-21 Nuevolution A/S Enzymatic encoding methods for efficient synthesis of large libraries
US7756674B2 (en) * 2007-08-03 2010-07-13 The Trustees Of Columbia University In The City Of New York Methods of calculating differences of binding affinities between congeneric pairs of ligands by way of a displaced solvent functional
AP3396A (en) 2009-02-13 2015-08-31 Chem Inc X Methods of creating and screening DNA-encoded libraries
EP3540059A1 (en) 2010-04-16 2019-09-18 Nuevolution A/S Bi-functional complexes and methods for making and using such complexes
DK2748357T3 (en) 2011-09-07 2018-07-16 X Chem Inc Methods for labeling DNA-encoded libraries
IL236633B (en) 2012-07-13 2022-07-01 X Chem Inc Dna-encoded libraries comprising a complex having a cross-linking oligonucleotide linkage
CN105593861A (en) * 2013-10-23 2016-05-18 陶氏环球技术有限责任公司 Methods, systems, and devices for designing molecules
CN113744815A (en) * 2020-05-28 2021-12-03 南京理工大学 MD/QM/CSM verification method for self-assembled supramolecular material

Also Published As

Publication number Publication date
WO1995006293A1 (en) 1995-03-02
DK96093D0 (en) 1993-08-25

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