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:

  1. launch the application from the Start Menu "Start -> All Programs -> Ideaconsult -> Toolbox-vX.YZ -> Toolbox-vX.YZ";
  2. calculate electronic parameters for the first compound from the current dataset by pressing the Calculate button in the eHOMO/eLUMO box;
  3. generate metabolites for the same compound by pressing the Generate button in the Metabolites box;
  4. consult AQUIRE data for the same compound by pressing the Show button in the AQUIRE box and selecting the appropriate tab below;
  5. 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;
  6. 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;
  7. browse the result set and repeat steps from 02 to 04 for selected compounds;
  8. save the result set in a file (compatible file types include SDF, MOL, CSV, TXT, CML, HIN, PDB, SMI, XYZ, SVG);
  9. enter a molecular structure in the SMILES field;
  10. press the Draw button and observe the corresponding 2D structure;
  11. repeat steps from 02 to 04 for this compound;
  12. use the built-in structure diagram editor to alter an existing substance or to input a new one from scratch;
  13. repeat steps from 02 to 04 for this compound;
  14. open a file with substances (compatible file types include CSV, TXT, SDF, MOL, MOL2, SMI, CML, HIN, ICHI, INCHI, PDB, XYZ);
  15. browse the file contents through the links at the bottom of the structure diagram;
  16. repeat steps from 02 to 04 for selected compounds;
  17. perform a CAS RN search in the database (submenu "Search -> CAS RN search");
  18. browse the result set and repeat steps from 02 to 04 for selected compounds;
  19. perform a SMILES search in the database (submenu "Search -> SMILES");
  20. browse the result set and repeat steps from 02 to 04 for selected compounds;
  21. perform a molecular formula search in the database (submenu ("Search -> Molecular formula");
  22. browse the result set and repeat steps from 02 to 04 for selected compounds;
  23. perform exact structure search in the demo Toolbox database (submenu "Search -> Structure -> Exact search"). The current structure is used as a query;
  24. browse the result set and repeat steps from 02 to 04 for selected compounds;
  25. perform substructure search in the demo Toolbox database (submenu "Search -> Structure -> Substructure search"). The current structure is used as a query;
  26. browse the result set and repeat steps from 02 to 04 for selected compounds;
  27. perform fingerprint based similarity search in the demo Toolbox database (submenu "Search -> Structure -> Similarity search");
  28. 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