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WO1996030849B1 - Determination d'une structure pharmacophore au moyen d'un procede de monte carlo par consensus et biais de configuration - Google Patents

Determination d'une structure pharmacophore au moyen d'un procede de monte carlo par consensus et biais de configuration

Info

Publication number
WO1996030849B1
WO1996030849B1 PCT/US1996/004229 US9604229W WO9630849B1 WO 1996030849 B1 WO1996030849 B1 WO 1996030849B1 US 9604229 W US9604229 W US 9604229W WO 9630849 B1 WO9630849 B1 WO 9630849B1
Authority
WO
WIPO (PCT)
Prior art keywords
compound
compounds
conformational
pharmacophore
structures
Prior art date
Application number
PCT/US1996/004229
Other languages
English (en)
Other versions
WO1996030849A1 (fr
Filing date
Publication date
Priority claimed from US08/418,992 external-priority patent/US6341256B1/en
Application filed filed Critical
Priority to EP96909882A priority Critical patent/EP0826182A1/fr
Priority to AU53246/96A priority patent/AU5324696A/en
Publication of WO1996030849A1 publication Critical patent/WO1996030849A1/fr
Publication of WO1996030849B1 publication Critical patent/WO1996030849B1/fr

Links

Abstract

Dans un mode de réalisation spécifique, l'invention concerne un procédé de sélection de composés principaux extrêmement ciblés afin de créer un médicament se fixant à une molécule cible. Ce procédé consiste à cribler une banque de diversités contre la molécule cible afin de recueillir les éléments de fixation sélective. On examine ensuite la structure des éléments sélectionnés et on détermine un candidat pharmacophore responsable de la fixation à la molécule cible. On détermine ensuite, de préférence, par résonance magnétique nucléaire REDOR, plusieurs distances interatomiques extrêmement précises dans certains des éléments sélectionnés en relation avec le candidat pharmacophore. On effectue une détermination de la structure du candidat pharmacophore au moyen d'un procédé de Monte Carlo par consensus extrêmement précis et biais de configuration, en utilisant la structure des éléments sélectionnés et en incorporant en tant que contraintes le candidat pharmacophore partagé et les distances mesurées. Cette détermination est conçue pour examiner efficacement uniquement des configurations à énergie relativement basse tout en respectant toutes contraintes structurelles présentes dans la banque de diversités organiques. Si la banque de diversités contient des peptides courts, la détermination respecte les degrés connus de liberté des peptides ainsi que toutes contraintes internes, telles que celles qui sont imposées par des ponts disulfure. Enfin, on utilise le pharmacophore extrêmement précis déterminé de cette façon, afin de sélectionner des composés organiques principaux pour créer un médicament ciblé au niveau de la molécule cible initiale.
PCT/US1996/004229 1995-03-31 1996-03-27 Determination d'une structure pharmacophore au moyen d'un procede de monte carlo par consensus et biais de configuration WO1996030849A1 (fr)

Priority Applications (2)

Application Number Priority Date Filing Date Title
EP96909882A EP0826182A1 (fr) 1995-03-31 1996-03-27 Determination d'une structure pharmacophore au moyen d'un procede de monte carlo par consensus et biais de configuration
AU53246/96A AU5324696A (en) 1995-03-31 1996-03-27 Consensus configurational bias monte carlo method and system for pharmacophore structure determination

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US08/418,992 US6341256B1 (en) 1995-03-31 1995-03-31 Consensus configurational bias Monte Carlo method and system for pharmacophore structure determination
US418,992 1995-03-31

Publications (2)

Publication Number Publication Date
WO1996030849A1 WO1996030849A1 (fr) 1996-10-03
WO1996030849B1 true WO1996030849B1 (fr) 1996-11-14

Family

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Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US1996/004229 WO1996030849A1 (fr) 1995-03-31 1996-03-27 Determination d'une structure pharmacophore au moyen d'un procede de monte carlo par consensus et biais de configuration

Country Status (5)

Country Link
US (2) US6341256B1 (fr)
EP (1) EP0826182A1 (fr)
AU (1) AU5324696A (fr)
CA (1) CA2216994A1 (fr)
WO (1) WO1996030849A1 (fr)

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