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1. WO2000041060 - METHOD OF ANALYZING, ORGANIZING AND VISUALIZING CHEMICAL DATA WITH FEATURE HIERARCHY

Publication Number WO/2000/041060
Publication Date 13.07.2000
International Application No. PCT/US2000/000111
International Filing Date 04.01.2000
Chapter 2 Demand Filed 02.08.2000
IPC
G06F 3/033 2006.01
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
3Input arrangements for transferring data to be processed into a form capable of being handled by the computer; Output arrangements for transferring data from processing unit to output unit, e.g. interface arrangements
01Input arrangements or combined input and output arrangements for interaction between user and computer
03Arrangements for converting the position or the displacement of a member into a coded form
033Pointing devices displaced or positioned by the user; Accessories therefor
CPC
G06F 3/033
GPHYSICS
06COMPUTING; CALCULATING; COUNTING
FELECTRIC DIGITAL DATA PROCESSING
3Input arrangements for transferring data to be processed into a form capable of being handled by the computer; Output arrangements for transferring data from processing unit to output unit, e.g. interface arrangements
01Input arrangements or combined input and output arrangements for interaction between user and computer
03Arrangements for converting the position or the displacement of a member into a coded form
033Pointing devices displaced or positioned by the user, e.g. mice, trackballs, pens or joysticks; Accessories therefor
G16C 20/70
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
70Machine learning, data mining or chemometrics
G16C 20/80
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
80Data visualisation
G16C 20/90
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
90Programming languages; Computing architectures; Database systems; Data warehousing
Y10S 715/968
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
715Data processing: presentation processing of document, operator interface processing, and screen saver display processing
961Operator interface with visual structure or function dictated by intended use
965for process control and configuration
966Computer process, e.g. operation of computer
968interface for database querying and retrieval
Applicants
  • COLUMBUS MOLECULAR SOFTWARE, INC. [US/US]; 1275 Kinnear Road Columbus, OH 43212, US
Inventors
  • BLOWER, Paul, E., Jr.; US
  • JOHNSON, Wayne, P.; US
  • MYATT, Glenn, J.; US
Agents
  • GILCREST, Roger, A.; Standley & Gilcrest LLP Suite 210 495 Metro Place South Dublin, OH 43017, US
Priority Data
09/224,97604.01.1999US
Publication Language English (EN)
Filing Language English (EN)
Designated States
Title
(EN) METHOD OF ANALYZING, ORGANIZING AND VISUALIZING CHEMICAL DATA WITH FEATURE HIERARCHY
(FR) PROCEDE POUR ANALYSER, ORGANISER ET VISUALISER DES DONNEES CHIMIQUES AVEC HIERARCHIE DES PARAMETRES
Abstract
(EN)
The present invention is directed to a method and system for displaying correlations between structural Features of a molecule and the biological or physical properties of the molecule. A unique feature of the present invention is that the user has a convenient way to select and explore a succession of interesting subsets and to interactively control the contents of each subset using filters. The medicinal chemist can thereby use his or her intuition and experience to guide the process of drug selection. In a preferred embodiment, the method and system of the invention uses at least four coordinating panels which comprise: 1) one or more first panels (52) containing a series of molecular structural Feature (61) or ranges of properties, such as molecular weight; 2) a second panel (53) showing a graph (e.g. a bar graph 64) of the contents of the set shown in the first panel, the size of the bar graph may represent the number of members of the set containing the Feature or the biological or physical property of the set; 3) a third panel (54) containing at least one interactive control (55), i.e., a two-ended slider (67), wherein each control corresponds to a biological or physical property of the set; and 4) a fourth panel (56) for selecting and adjusting the graphical display of the biological or physical property displayed in the second panel.
(FR)
La présente invention concerne un procédé et un système pour afficher les corrélations entre les paramètres structurels d'une molécule et les propriétés biologiques ou physiques de cette molécule. L'unicité de la présente invention réside en ce que l'utilisateur dispose d'un moyen pratique pour sélectionner et explorer une série de sous-ensembles intéressants et pour contrôler de façon interactive le contenu de chaque sous-ensemble en utilisant des filtres. Le ou la chimiste-pharmacien(ne) peut ainsi utiliser son expérience et son intuition pour guider le processus de sélection de médicaments. Dans un mode de réalisation préféré, le procédé et le système de l'invention utilisent au moins quatre écrans de coordination qui comprennent: 1) un ou plusieurs premiers écrans (52) contenant une série de paramètres structurels moléculaires (61) ou de plages de propriétés telles que le poids moléculaire; 2) un deuxième écran (53) présentant un diagramme (p.ex., un diagramme à barres 64) du contenu de l'ensemble présenté dans le premier écran, les dimensions du diagramme à barres pouvant représenter le nombre des éléments de l'ensemble contenant le paramètre ou la propriété biologique ou physique de l'ensemble; 3) un troisième écran (54) contenant au moins une commande interactive (55) telle qu'un curseur à deux extrémités (67), chaque commande correspondant à une propriété biologique ou physique de l'ensemble; et 4) un quatrième écran (56) servant à sélectionner et à régler l'affichage graphique de la propriété biologique ou physique de l'ensemble, affichée sur le deuxième écran.
Also published as
NZ513353
Latest bibliographic data on file with the International Bureau