US6323852B1
Expired / Lapsed
US
⏱️ 0.0 years remaining
Method of analyzing organizing and visualizing chemical data with feature hierarchy
Assignee: Leadscope Inc
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Filing: 1999-01-04
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Granted: 2001-11-27
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Expires: 2019-01-04
Abstract
Abstract 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 containing a series of molecular structural Feature or ranges of properties, such as molecular weight; 2) a second panel showing a graph (e. g., a bar graph) 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 containing at least one interactive control, i.e. a two-ended slider, wherein each control corresponds to a biological or physical property of the set; and 4) a fourth panel for selecting and adjusting the graphical display of the biological or physical property displayed in the second panel.
Inventors
- 👤 Paul E. Blower, Jr.
- 👤 Wayne P. Johnson
- 👤 Glenn J. Myatt
Bibliographic Details
Application Number
—
Jurisdiction
US
Data Source
google_patents
Last Synchronized
2026-11-06 17:26
CPC Classifications
G; G06; G06F; G06F3/00; G06F3/01; G06F3/03; G06F3/033; G16; G16C; G16C20/00; G16C20/70; G16C20/80; G16C20/90; Y; Y10; Y10S; Y10S715/00; Y10S715/961; Y10S715/965; Y10S715/966; Y10S715/968
Claims Analysis
Total Claims: 15
Claim 1
Independent Claim
102 words
A computer system, for visualizing and exploring the structural analysis of chemical compounds and related properties of chemical compounds, comprising: (a) a compiled project comprising a database of chemical compounds that have been analyzed for the presence of predefined structural Features and related molecular properties; (b) a client computer program that functions as a user interface (UI), said client computer program adapted to display data from said compiled project regarding a set of substances that contain at least one Feature within a property value range; and (c) a server computer program that functions as a server for said compiledproject and computational engine.
Claim 2
Dependent Claim
102 words
A computer system, for visualizing and exploring the structural analysis of chemical compounds and related properties of chemical compounds, comprising: (a) a compiled project comprising a database of chemical compounds that have been analyzed for the presence of predefined structural Features and related molecular properties; (b) a client computer program that functions as a user interface (UI), said client computer program adapted to display data from said compiled project regarding a set of substances that contain at least one Feature within a property value range; and (c) a server computer program that functions as a server for said compiledproject and computational engine.
Claim 3
Dependent Claim
16 words
The computer system according to claim 1 wherein said UI comprises at least three coordinating panels.
Claim 4
Dependent Claim
79 words
The computer system according to claim 2 wherein said UI comprises: (a) at least one first panel comprising said predefined structural Features or ranges of substance properties; (b) a second panel comprising a representation of the contents of the underlying substance set relative to said predefined structural Features or said properties in said first panel; and (c) a third panel comprising at least one interactive control that provides for the dynamic adjustment of members of said underlying substance set.
Claim 5
Dependent Claim
24 words
The computer system according to claim 1 wherein said compiled project comprises: a file of said predefined structural Features and a pre-compiled Feature hierarchy.
Claim 6
Dependent Claim
30 words
The computer system of claim 3 wherein said UI additionally contains a fourth panel for selecting and adjusting the meaning and appearance of the representation displayed in said second panel.
Claim 7
Independent Claim
119 words
A method for selecting and exploring subsets of a project, said method comprising the steps of: (a) activating a client computer program which functions as a UI, said UI comprising a set of interactive controls, (b) loading a compiled project of substances analyzed in accordance with predefined structural Features and associated molecular properties into said computer program, said project compiled in accordance with said predefined structural Features defined using Templates, (c) and manipulating the interactive controls of said UI to select at least one subclass of substances from the underlying substance set in accordance with a Feature within a range of values for said associated properties and display data regarding the set of substances in the subclass of substances.
Claim 8
Independent Claim
119 words
A method for selecting and exploring subsets of a project, said method comprising the steps of: (a) activating a client computer program which functions as a UI, said UI comprising a set of interactive controls, (b) loading a compiled project of substances analyzed in accordance with predefined structural Features and associated molecular properties into said computer program, said project compiled in accordance with said predefined structural Features defined using Templates, (c) and manipulating the interactive controls of said UI to select at least one subclass of substances from the underlying substance set in accordance with a Feature within a range of values for said associated properties and display data regarding the set of substances in the subclass of substances.
Claim 9
Dependent Claim
42 words
The method according to claim 6 wherein the said subclass is selected by manipulating the interactive controls of said UI to expose subclasses of said predefined structural Features and to restrict the property values of the substances in the underlying substance set.
Claim 10
Dependent Claim
23 words
The method according to claim 6 wherein the interactive controls of said UI are manipulated to create a new project from said subclass.
Claim 11
Dependent Claim
25 words
The method according to claim 6 wherein the interactive controls of said UI are manipulated to expose greater detail of the substances in said subclass.
Claim 12
Independent Claim
108 words
A method for statistically correlating sets of chemical compounds containing certain structural Features defined using Templates with one or more molecular properties of the substances, said method comprising the steps of: (a) activating a client computer program which functions as a UI; (b) loading a compiled project of substances analyzed in accordance with predefined structural Features and associated molecular properties into said computer program; (c) selecting at least one substance property for correlation; (d) selecting a statistical measure; and (e) displaying a measure of correlation of the value for said selected substance property related to each structural Feature from said compiled project in accordance with said statistical measure.
Claim 13
Independent Claim
108 words
A method for statistically correlating sets of chemical compounds containing certain structural Features defined using Templates with one or more molecular properties of the substances, said method comprising the steps of: (a) activating a client computer program which functions as a UI; (b) loading a compiled project of substances analyzed in accordance with predefined structural Features and associated molecular properties into said computer program; (c) selecting at least one substance property for correlation; (d) selecting a statistical measure; and (e) displaying a measure of correlation of the value for said selected substance property related to each structural Feature from said compiled project in accordance with said statistical measure.
Claim 14
Independent Claim
120 words
A method for visually comparing the similarity and differences of two or more projects defined in accordance with structural Features and Templates, said method comprising the steps of: (a) activating a client computer program which functions as a UI; (b) loading a compiled project of substances analyzed in accordance with predefined structural Features and associated molecular properties into said computer program; (c) loading at least one additional compiled project of substances analyzed in accordance with the same predefined structural Features and associated molecular properties; (d) selecting a property range for each compiled project; and (e) graphically displaying data regarding the set of substances in each of said projects in accordance with said predefined structural Features and said selected property ranges.
Claim 15
Independent Claim
120 words
A method for visually comparing the similarity and differences of two or more projects defined in accordance with structural Features and Templates, said method comprising the steps of: (a) activating a client computer program which functions as a UI; (b) loading a compiled project of substances analyzed in accordance with predefined structural Features and associated molecular properties into said computer program; (c) loading at least one additional compiled project of substances analyzed in accordance with the same predefined structural Features and associated molecular properties; (d) selecting a property range for each compiled project; and (e) graphically displaying data regarding the set of substances in each of said projects in accordance with said predefined structural Features and said selected property ranges.
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USPTO Annuity & Maintenance Windows
| Annuity Stage | Window Opens | Payment Deadline | Surcharge Period Until | Estimated Fee | Status |
|---|---|---|---|---|---|
| 3.5 Years (Year 4) | 2004-11-26 | 2005-05-28 | 2005-11-27 | $2000.00 | Window Closed / Lapsed |
| 7.5 Years (Year 8) | 2008-11-26 | 2009-05-28 | 2009-11-27 | $3760.00 | Window Closed / Lapsed |
| 11.5 Years (Year 12) | 2012-11-26 | 2013-05-28 | 2013-11-27 | $7700.00 | Window Closed / Lapsed |