Interactive SAR table
View Patent ↗Source data is analyzed and visualized for a user. As the user adjusts graphical query devices, the displayed data is filtered and the visualization is updated accordingly. The invention is particularly useful where the data relates to chemical compounds in that a SAR table is preferably generated, presented in the visualization, and updated according to the query device settings. The displayed SAR table entries may also be clustered as a function of similarity with respect to a chosen property, such as molecular weight or some topological characteristic. A hierarchy of similarity may then be indicated in the SAR table using, for example, a dendrogram.
1. A method for visualizing data for a user, comprising:
sensing a user setting of at least one graphical query device corresponding to one of a plurality of chemical descriptors that express a property for the compound;
filtering the data according to the user setting the graphical query device(s);
generating and displaying a representation of a structure activity relationship (SAR) table corresponding to the filtered data;
wherein the step of generating simultaneously displays information in the table in a single view for a first plurality of chemical compounds in a tabular display that includes a plurality of simultaneously displayed chemical descriptors and a plurality of simultaneously displayed graphical chemical descriptors for a first plurality of compounds, and wherein, for each of the compounds in the first plurality, the step of generating presents the SAR table as including:
a graphical chemical structural description of the compound, and
at least a subset of the plurality of chemical descriptors each showing a property for the compound, whereby structural properties and chemical descriptors of different members of the first plurality of compounds are all simultaneously viewable after the step of generating;
sensing user adjustment of the setting(s) of the graphical query device(s), wherein the graphical query device(s) for which adjustment is sensed corresponds to one of the chemical descriptors;
filtering the data according to the chemical descriptor for which user adjustment was sensed,
regenerating and displaying the SAR table according to the adjusted setting(s); and
wherein the step of regenerating simultaneously displays information in the table in a single view for a second plurality of chemical compounds in a tabular display that includes a different plurality of simultaneously displayed chemical descriptors and a different plurality of simultaneously displayed graphical chemical descriptors for the second plurality of chemical compounds; and wherein, for each of the compounds in the second plurality, the step of regenerating presents the SAR table as including:
a graphical chemical structural description of the compound, and
a plurality of chemical descriptors each showing a property for the compound, whereby structural properties and chemical descriptors of different members of the second plurality of compounds are all simultaneously viewable after the step of regenerating.
2. A method as in claim 1 , further including generating and displaying query devices indicating choices for molecular weight, an octanol/water partition coefficient (CLogP), a number of hydrogen bond donors, and a number of hydrogen bond acceptors.
3. A method as in claim 1 , further comprising graphically clustering SAR table entries according to a compound property.
4. A method as in claim 3 , in which the step of graphically clustering SAR table entries comprises generating and displaying a dendrogram according to a 3 compound property.
5. A method as in claim 3 , in which the compound property is topological.
6. The method of claim 1 wherein the graphical chemical structural description of the compound includes graphical representations of at least rings, positions of bonds on rings, and types of bonds.
7. A method for visualizing data for a user, comprising:
sensing a user setting of at least one graphical query device,
filtering a data set of chemical data relating to a plurality of chemical compounds to select a subset of the plurality of compounds based on the user setting,
generating and displaying a representation of a structure-activity-relationship (SAR) table that includes an entry for each compound in the subset of the plurality of compounds in a single view,
generating and displaying for each entry in the table a graphical chemical structural description of the compound for that entry, wherein the graphical chemical structural description for the compound shows chemical structural features for the compound in graphical format,
generating and displaying for each entry in the table one or more alphanumeric chemical descriptors that each show a property for the compound for that entry, wherein the steps of generating and displaying simultaneously display information in the table in a single view for the subset of the plurality of chemical compounds in a tabular display that includes a plurality of simultaneously displayed alphanumeric chemical descriptions and a plurality of simultaneously displayed graphical chemical descriptions for the subset of compounds, whereby the chemical structural features and alphanumeric chemical properties of different members of the subset of the plurality of compounds are all simultaneously viewable after the steps of generating and displaying;
again sensing a user setting of at least one graphical query device that corresponds to one of the alphanumeric chemical descriptors after a change in the user setting has occurred,
filtering the data set of chemical data relating to a plurality of chemical compounds to select a further subset of the plurality of compounds based on the changed user setting,
updating the representation of the structure-activity-relationship (SAR) table to include an entry for each compound in the further subset of the plurality of compounds in a single view,
further generating and displaying for each entry in the updated table a graphical chemical structural description of the compound for that entry, wherein the graphical chemical structural description for the compound shows chemical structural features for the compound in graphical format,
further generating and displaying for each entry in the updated table the one or more chemical descriptors that each show a property for the compound for that entry, wherein the steps of further generating and displaying simultaneously display information in the table in a single view for the further subset of the plurality of chemical compounds in a tabular display that includes a plurality of simultaneously displayed alphanumeric chemical descriptions and a plurality of simultaneously displayed graphical chemical descriptions for the further subset of compounds, whereby the chemical structural features and alphanumeric chemical properties of different members of the subset of the plurality of compounds are all simultaneously viewable after the steps of further generating and displaying; and
interactively repeating the steps of sensing, filtering, updating, generating an displaying in response to additional changes in the user setting of the query device.
8. A method as in claim 7 , further including generating and displaying query devices indicating choices for molecular weight, an octanol/water partition coefficient (CLogP), a number of hydrogen bond donors, and a number of hydrogen bond acceptors.
9. A method as in claim 7 , further comprising graphically clustering SAR table entries according to a compound property.
10. A method as in claim 9 , in which the step of graphically clustering SAR table entries comprises generating and displaying a dendrogram according to a 3 compound property.
11. A method as in claim 9 , in which the compound property is topological.
12. The method of claim 7 wherein the features include graphical representations of at least rings, positions of bonds on rings, and types of bonds.