Computerized (Q)SAR Application Toolbox Demo HELP
(last revision - 24 Apr 2006)
The complete Toolbox demo documentation is being developed and will be
located in the "doc" application subfolder when available.
Meanwhile we provide here only a brief outline of common Toolbox demo
usage:
- launch the application from the Start Menu "Start -> All Programs ->
Ideaconsult -> Toolbox-vX.YZ -> Toolbox-vX.YZ";
- calculate electronic parameters for the first compound from the current
dataset by pressing the Calculate button in the eHOMO/eLUMO box;
- generate metabolites for the same compound by pressing the Generate
button in the Metabolites box;
- consult AQUIRE data for the same compound by pressing the Show button
in the AQUIRE box and selecting the appropriate tab below;
- browse chemicals in the current data set by clicking the links at the
bottom of the structure diagram and repeat steps from 02 to 04 for selected
compounds;
- define descriptor and distance-based criteria and perform searches in the demo Toolbox
database, while observing application's response time statistics, shown in
the status bar;
- browse the result set and repeat steps from 02 to 04 for selected
compounds;
- save the result set in a file (compatible file types include SDF, MOL,
CSV, TXT, CML, HIN, PDB, SMI, XYZ, SVG);
- enter a molecular structure in the SMILES field;
- press the Draw button and observe the corresponding 2D structure;
- repeat steps from 02 to 04 for this compound;
- use the built-in structure diagram editor to alter an existing substance or to input a
new one from scratch;
- repeat steps from 02 to 04 for this compound;
- open a file with substances (compatible file types include CSV, TXT,
SDF, MOL, MOL2, SMI, CML, HIN, ICHI, INCHI, PDB, XYZ);
- browse the file contents through the links at the bottom of the
structure diagram;
- repeat steps from 02 to 04 for selected compounds;
- perform a CAS RN search in the database (submenu "Search -> CAS RN
search");
- browse the result set and repeat steps from 02 to 04 for selected
compounds;
- perform a SMILES search in the database (submenu "Search -> SMILES");
- browse the result set and repeat steps from 02 to 04 for selected
compounds;
- perform a molecular formula search in the database (submenu ("Search ->
Molecular formula");
- browse the result set and repeat steps from 02 to 04 for selected
compounds;
- perform exact structure search in the demo Toolbox database (submenu
"Search -> Structure -> Exact search"). The current structure is used as a query;
- browse the result set and repeat steps from 02 to 04 for selected
compounds;
- perform substructure search in the demo Toolbox database (submenu
"Search -> Structure -> Substructure search"). The current structure is used as a query;
- browse the result set and repeat steps from 02 to 04 for selected
compounds;
- perform fingerprint based similarity search in the demo Toolbox
database (submenu "Search -> Structure -> Similarity search");
- browse the result set and repeat steps from 02 to 04 for selected
compounds;
Developed (2006) by Ideaconsult Ltd., 4 Angel Kantchev St., 1000 Sofia, Bulgaria