SUBSTRUCTURE[Help page HOME] [Show all]
SUBSTRUCTURE is a collection of pre-calculated chemical substructures (See S0000137 as an example), which have been derived from these different aspects below:
- atom: an atom with physicochemical/electrochemical properties
- vici: a central non-hydrogen atom and the atoms attached to it
- bond: a chemical bond consisting of two non-hydrogen atoms
- ring: a cyclic substructure
- frag: a fragment obtained when all rotatable bonds are cut
- skel: a carbon skeleton/backbone
- conj: conjugated double bonds
All SUBSTRUCTURE entries have ID numbers to be looked up by Text-search option. Some of them have links to FGROUP entries, by which SUBSTRUCTURE entries can be found. There is another option to look up SUBSTRUCTURE entries:
The Multiple Substructure Search enables one to search compounds by including or excluding FGROUP or SUBSTRUCTURE entries. Step 1: Cookies have to be enabled.
Step 2: The Multiple Substructure Search page is seen by clicking "Multiple" in the menu (1). If no FGROUP or SUBSTRUCTURE entry has been looked up in your computer, the list of recently searched entry is empty as shown in the picture below.
Step 3: After FGROUP or SUBSTRUCTURE entries are searched (2,3), they are added to the list of recently searched entry (4).
Step 4: More FGROUP or SUBSTRUCTURE entries can be added to the list in the same ways (5-7). Data of recently searched items are stored in your computer as cookies, which will expire automatically in 7 days.
Step 5: Check Include or Exclude the recently searched items (8) and press Submit (9), then the Multiple Substructure Search will be performed. You do not necessarily check all items; the only items that are checked will take effect in the search. It may take several minutes, so please wait until the total result is shown.
BiSSCat v1.07.31 http://bisscat.org/
Developed by Masaaki Kotera, Department of Biochemistry, Trinity College Dublin.
Science Foundation of Ireland is gratefully acknowledged.