Module: Conducting Substructure and
Compound Number
Searches
|
|
| Lesson Objective | Learn how to conduct substructure searches of chemical structures, or searches for specific compound numbers, for compounds which exist in an ISIS database |
| Section | Description |
| Chemical Searching | A discussion of the requirement to connect to an ISIS database or an SDfile. |
| Conducting a Substructure Search | How to launch the Structure Search tool and a brief discussion of structure input options. |
| Editing a Structure | Using ISIS Draw to edit a structure for subsequent substructure searching. |
| Selecting a Search Domain | Several sources can be searched for a particular substructure, including: the entire ISIS database, a list of compounds currently in the structure viewer window, all data in your dataset, or selected data in your dataset. |
| Importing a MOL File for a Substructure Search | How to perfom searches on structures previously saved in a *.mol file format. |
| Conducting a Substructure Search across the Entire ISIS Database | The structure viewer representation of compounds from the ISIS database which are not in the current Spotfire dataset. |
| List Management in the Structure Viewer Window | A discussion of the fact that search results are temporary lists. How to add columns to the DecisionSite dataset to save results, or how to add lists to Portfolio to save search results. |
| Conducting a Search for Compound Numbers | How to launch and use the List Search tool to find specific compound numbers from the ISIS data base and the current data set. |
| Returning to Browsing Chemical Structures | Understanding the differences between the Browse tab and the Lists tab in the Structure Viewer window. |
| Additional Structure Search Options Available when Connected to a Remote ISIS Database | When one is connected to a remote ISIS database, additional search options are available. These search options include: Similarity search, Exact match, Isomer, Tautomer, Parent, R-group, and Flexmatch. |
Print