[go: up one dir, main page]

WO2003040994A3 - Modeles de liaison cyp2c9 - Google Patents

Modeles de liaison cyp2c9 Download PDF

Info

Publication number
WO2003040994A3
WO2003040994A3 PCT/US2002/034982 US0234982W WO03040994A3 WO 2003040994 A3 WO2003040994 A3 WO 2003040994A3 US 0234982 W US0234982 W US 0234982W WO 03040994 A3 WO03040994 A3 WO 03040994A3
Authority
WO
WIPO (PCT)
Prior art keywords
measure
descriptors
cyp2c9
compound
binding affinity
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.)
Ceased
Application number
PCT/US2002/034982
Other languages
English (en)
Other versions
WO2003040994A2 (fr
Inventor
Jean-Pierre Kocher
Todd J A Ewing
Kenneth R Korzekwa
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.)
Arqule Inc
Original Assignee
Arqule 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 Arqule Inc filed Critical Arqule Inc
Priority to AU2002357683A priority Critical patent/AU2002357683A1/en
Publication of WO2003040994A2 publication Critical patent/WO2003040994A2/fr
Anticipated expiration legal-status Critical
Publication of WO2003040994A3 publication Critical patent/WO2003040994A3/fr
Ceased legal-status Critical Current

Links

Classifications

    • 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
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • 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
    • 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
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B40/00—ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
    • G16B40/20—Supervised data analysis
    • 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
    • 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
    • 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
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B40/00—ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding

Landscapes

  • Engineering & Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Chemical & Material Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Theoretical Computer Science (AREA)
  • General Health & Medical Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Medicinal Chemistry (AREA)
  • Data Mining & Analysis (AREA)
  • Molecular Biology (AREA)
  • Library & Information Science (AREA)
  • Computing Systems (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Software Systems (AREA)
  • Public Health (AREA)
  • Evolutionary Computation (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Epidemiology (AREA)
  • Analytical Chemistry (AREA)
  • Genetics & Genomics (AREA)
  • Databases & Information Systems (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Bioethics (AREA)
  • Artificial Intelligence (AREA)
  • Biochemistry (AREA)
  • Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)

Abstract

L'invention concerne des modèles informatiques prévoyant l'affinité de liaison de composés avec l'isoforme 2C9 de la famille d'enzymes du cytochrome p450. Les modèles susmentionnés prévoient une constante d'inhibition Ki ou pKi pour des composés arbitraires. Ces modèles informatiques utilisent des propriétés moléculaires du composé en question. Le modèle reçoit des valeurs numériques de ces propriétés (également appelées descripteurs). L'exécution du modèle permet d'effectuer un calcul fondé sur ces descripteurs et de renvoyer une valeur d'affinité de liaison. Les descripteurs peuvent comprendre une mesure de lipophilie, une mesure d'aromaticité, et une mesure de charge partiellement négative sur le composé.
PCT/US2002/034982 2001-11-02 2002-11-01 Modeles de liaison cyp2c9 Ceased WO2003040994A2 (fr)

Priority Applications (1)

Application Number Priority Date Filing Date Title
AU2002357683A AU2002357683A1 (en) 2001-11-02 2002-11-01 Cyp2c9 binding models

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US35011701P 2001-11-02 2001-11-02
US60/350,117 2001-11-02

Publications (2)

Publication Number Publication Date
WO2003040994A2 WO2003040994A2 (fr) 2003-05-15
WO2003040994A3 true WO2003040994A3 (fr) 2005-01-13

Family

ID=23375311

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US2002/034982 Ceased WO2003040994A2 (fr) 2001-11-02 2002-11-01 Modeles de liaison cyp2c9

Country Status (2)

Country Link
AU (1) AU2002357683A1 (fr)
WO (1) WO2003040994A2 (fr)

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US7194359B2 (en) 2004-06-29 2007-03-20 Pharmix Corporation Estimating the accuracy of molecular property models and predictions

Families Citing this family (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US7148046B2 (en) 2001-04-02 2006-12-12 Astex Therapeutics Limited Crystal structure of cytochrome P450
US20040053383A1 (en) * 2001-10-25 2004-03-18 Astex Technology Ltd. Crystals of cytochrome P450 2C9, structures thereof and their use

Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO1998038208A2 (fr) * 1997-02-28 1998-09-03 Bearsden Bio, Inc. Procede d'evaluation des interactions proteine-ligand par modelisation informatique
WO2001036980A2 (fr) * 1999-11-18 2001-05-25 Melacure Therapeutics Ab Procede d'identification du site actif dans une cible biologique

Patent Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO1998038208A2 (fr) * 1997-02-28 1998-09-03 Bearsden Bio, Inc. Procede d'evaluation des interactions proteine-ligand par modelisation informatique
WO2001036980A2 (fr) * 1999-11-18 2001-05-25 Melacure Therapeutics Ab Procede d'identification du site actif dans une cible biologique

Non-Patent Citations (4)

* Cited by examiner, † Cited by third party
Title
EKINS S ET AL: "PHARMACOPHORE AND THREE-DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP METHODS FOR MODELING CYTOCHROME P450 ACTIVE SITES", DRUG METABOLISM AND DISPOSITION, WILLIAMS AND WILKINS., BALTIMORE, MD, US, vol. 29, no. 7, July 2001 (2001-07-01), pages 936 - 944, XP001122105, ISSN: 0090-9556 *
JONES J P: "ACCELERATED COMMUNICATION THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP FOR INHIBITORS OF CYTOCHROME P4502C9", DRUG METABOLISM AND DISPOSITION, WILLIAMS AND WILKINS., BALTIMORE, MD, US, vol. 24, no. 1, January 1996 (1996-01-01), pages 1 - 6, XP000997854, ISSN: 0090-9556 *
KREPETS V V ET AL: "Prediction of binding affinities for protein-ligand complexes with neural network models", DISCOVERY SCIENCE. THIRD INTERNATIONAL CONFERENCE, DS 2000. PROCEEDINGS (LECTURE NOTES IN ARTIFICIAL INTELLIGENCE VOL.1967) SPRINGER-VERLAG BERLIN, GERMANY, 2000, pages 240 - 241, XP008039020, ISBN: 3-540-41352-9 *
RAO SREEDHARA ET AL: "A refined 3-dimensional QSAR of cytochrome P450 2C9: Computational predictions of drug interactions", JOURNAL OF MEDICINAL CHEMISTRY, vol. 43, no. 15, 27 July 2000 (2000-07-27), pages 2789 - 2796, XP002306303, ISSN: 0022-2623 *

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US7194359B2 (en) 2004-06-29 2007-03-20 Pharmix Corporation Estimating the accuracy of molecular property models and predictions

Also Published As

Publication number Publication date
WO2003040994A2 (fr) 2003-05-15
AU2002357683A1 (en) 2003-05-19

Similar Documents

Publication Publication Date Title
WO2004029219A3 (fr) Interference arn basee sur les cellules, et procedes et compositions s'y rapportant
WO2003039443A3 (fr) Nouveaux marqueurs genetiques pour leucemies
IL161450A0 (en) Wideband linear amplifier with predistortion error correction
MX276236B (es) Composiciones de revestimiento que contienen diluyentes reactivos y metodos.
AU2003209204A1 (en) Hydrogels formed by non-covalent linkages
AU2003218031A1 (en) Cascode amplifier
MY139743A (en) (2-carboxamido)(3-amino) thiophene compounds
WO2007123452A3 (fr) Traitement d'image
WO2004006834A3 (fr) Analogues de leflunomide pour traiter l'arthrite rhumatoide
ATE400979T1 (de) Komponent für hörhilfe und hörhilfe
WO2002064574A3 (fr) Antibactériens à base de pyridoarylphényle oxazolidinone, compositions et procédés associés
WO2003040994A3 (fr) Modeles de liaison cyp2c9
AU2003231580A1 (en) One-component, waterborne film-forming composition
WO2006015243A3 (fr) Algorithme de viterbi modifie a sortie souple pour treillis tronque
GB0205488D0 (en) Cover
AU2002361366A1 (en) Compensated, digital class d amplifier
CR8688A (es) Composiciones pesticidas dispersables
AU2003217639A1 (en) Detection by sliding template amplification
AU2006254891A8 (en) Compositions, methods and kits for determining the presence of Chlamydophila pneumoniae in a test sample
WO2009035258A3 (fr) Clavier digraphique
AU2003237241A1 (en) Composition, kit and method for cleaning and/or treating surfaces
DK1828777T3 (da) Mærkede overgangsmetalkomplekser
AU2003264442A1 (en) Fructosylamine oxidase
WO2007060334A8 (fr) Entite electronique portable destinee a etablir une communication voix sur ip securisee
TW200703940A (en) Predictor

Legal Events

Date Code Title Description
AK Designated states

Kind code of ref document: A2

Designated state(s): AE AG AL AM AT AU AZ BA BB BG BR BY BZ CA CH CN CO CR CU CZ DE DK DM DZ EC EE ES FI GB GD GE GH GM HR HU ID IL IN IS JP KE KG KP KR KZ LC LK LR LS LT LU LV MA MD MG MK MN MW MX MZ NO NZ OM PH PL PT RO RU SD SE SG SI SK SL TJ TM TN TR TT TZ UA UG US UZ VC VN YU ZA ZM ZW

AL Designated countries for regional patents

Kind code of ref document: A2

Designated state(s): GH GM KE LS MW MZ SD SL SZ TZ UG ZM ZW AM AZ BY KG KZ MD RU TJ TM AT BE BG CH CY CZ DE DK EE ES FI FR GB GR IE IT LU MC NL PT SE SK TR BF BJ CF CG CI CM GA GN GQ GW ML MR NE SN TD TG

121 Ep: the epo has been informed by wipo that ep was designated in this application
122 Ep: pct application non-entry in european phase
NENP Non-entry into the national phase

Ref country code: JP

WWW Wipo information: withdrawn in national office

Country of ref document: JP