substructuresearch
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substructuresearch [2012/10/13 17:49] – [Results] sanmark | substructuresearch [2012/10/14 07:36] – rkiss | ||
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- | 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 ===== | ||
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- | 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 satisfying search criteria | Molecules satisfying search criteria |
substructuresearch.txt · Last modified: 2013/02/27 14:32 by rkiss