substructuresearch
Differences
This shows you the differences between two versions of the page.
Next revision | Previous revisionNext revisionBoth sides next revision | ||
substructuresearch [2012/10/11 22:16] – created rkiss | substructuresearch [2012/10/14 07:36] – [Options] rkiss | ||
---|---|---|---|
Line 2: | Line 2: | ||
- | Substructure search identifies molecules that contains a specific fragment (substructure). | + | Substructure search identifies molecules that contains a specific fragment (substructure). |
===== When to use ===== | ===== When to use ===== | ||
- | Substructure searching is frequently applied for hit exploration. Unlike similarity searching(link)), it outputs only those molecules containing the whole query molecule. It can therefore retrieve close analogs of a particular scaffold (e.g. HTS hit (link) | + | Substructure searching is frequently applied for hit exploration. Unlike |
===== How to use ===== | ===== How to use ===== | ||
Line 14: | Line 14: | ||
If your first query does not yield enough hits, it is recommended to fine-tune your substructure search and use a more general query. If you get too many hits, you can block certain substitution positions by adding explicit hydrogens (see example in Figure). Multicomponent queries are currently not supported. | If your first query does not yield enough hits, it is recommended to fine-tune your substructure search and use a more general query. If you get too many hits, you can block certain substitution positions by adding explicit hydrogens (see example in Figure). Multicomponent queries are currently not supported. | ||
- | ==== Options | + | ==== Option |
- | Tautomer independent | + | It is possible to set whether the substructure |
- | It is also possible to set whether the exact search should be performed on the specific tautomer (and protonation state) specified in the input, or the search is tautomer (and protonation state) independent (“Tautomer independent” box). | + | |
- | Queries can be drawn by the molecule sketcher | + | Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/ |
===== Results ===== | ===== Results ===== | ||
- | - molecules | + | Molecules |
substructuresearch.txt · Last modified: 2013/02/27 14:32 by rkiss