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1. WO1997027559 - METHOD OF CREATING AND SEARCHING A MOLECULAR VIRTUAL LIBRARY USING VALIDATED MOLECULAR STRUCTURE DESCRIPTORS

Publication Number WO/1997/027559
Publication Date 31.07.1997
International Application No. PCT/US1997/001491
International Filing Date 27.01.1997
Chapter 2 Demand Filed 26.08.1997
IPC
G06F 17/50 2006.01
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
17Digital computing or data processing equipment or methods, specially adapted for specific functions
50Computer-aided design
CPC
B01J 2219/007
BPERFORMING OPERATIONS; TRANSPORTING
01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
2219Chemical, physical or physico-chemical processes in general; Their relevant apparatus
00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
0068Means for controlling the apparatus of the process
007Simulation or vitual synthesis
G16B 35/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
35ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
G16C 20/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
30Prediction of properties of chemical compounds, compositions or mixtures
G16C 20/60
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
60In silico combinatorial chemistry
Y10S 707/99943
YSECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
10TECHNICAL SUBJECTS COVERED BY FORMER USPC
STECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
707Data processing: database and file management or data structures
99941Database schema or data structure
99943Generating database or data structure, e.g. via user interface
Applicants
  • PATTERSON, David, E. [US]/[US]
  • CRAMER, Richard, D. [US]/[US]
  • CLARK, Robert, D. [US]/[US]
  • FERGUSON, Allan, M. [GB]/[US]
Inventors
  • PATTERSON, David, E.
  • CRAMER, Richard, D.
  • CLARK, Robert, D.
  • FERGUSON, Allan, M.
Agents
  • WEINBERGER, Laurence, A.
Priority Data
08/592,13226.01.1996US
08/657,14703.06.1996US
Publication Language English (EN)
Filing Language English (EN)
Designated States
Title
(EN) METHOD OF CREATING AND SEARCHING A MOLECULAR VIRTUAL LIBRARY USING VALIDATED MOLECULAR STRUCTURE DESCRIPTORS
(FR) PROCEDE POUR CREER UNE BIBLIOTHEQUE MOLECULAIRE VIRTUELLE ET PROCEDE POUR Y FAIRE DES RECHERCHES, EN UTILISANT DES DESCRIPTEURS VALIDES DE STRUCTURE MOLECULAIRE
Abstract
(EN)
The problem of how to select out of a large chemically accessible universe molecules representative of the diversity of that universe is resolved by the discovery of a method to validate molecular structural descriptors. Using the validated descriptors, optimally diverse subsets (5) can be selected. In addition, from the universe, molecules with characteristics similar to a selected molecule can be identified (3). The validated descriptors also enable the generation of a huge virtual library of potential product molecules which could be formed by combinatorial arrangement of structural variations and cores. In this virtual library it is possible to search billions of possible product compounds in relatively short time frames.
(FR)
Le problème de la sélection de molécules dans l'univers étendu des molécules chimiques possibles, dans toute sa diversité, est résolu par la découverte d'un procédé permettant de valider des descripteurs de structure moléculaire. En utilisant les descripteurs validés, on peut sélectionner des sous-ensembles (5) diversifiés de manière optimale. En plus, on peut identifier (3) dans cet univers des molécules possédant des caractéristiques similaires à celles d'une molécule sélectionnée. Les descripteurs validés permettent, également, de produire une bibliothèque virtuelle immense de molécules potentielles de produits qui peuvent être formées par arrangement combinatoire de différentes structures et noyaux. Dans cette bibliothèque virtuelle, il est possible d'effectuer une recherche parmi des milliards de composés possibles de produits, en un temps relativement court.
Latest bibliographic data on file with the International Bureau