For more details, see the Feature List
SAR Tables and Matrices
A familiar tabular view of R-groups with a tab for non matching compound
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SAR TableSAR analyses can be initiated with the selection of a compound in the Assay Display that will be used to generate a scaffold. R-groups can be designated automatically by SEURAT, via selection of a bond or by manual placement by the user. Those compounds that have a match in the SAR analysis are presented in tabular and matrix form. |
A slider allows the user to zoom in and out (as shown) of the matrix view to get both
an overview of SAR as well as details of the properties in each cell.
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SAR MatrixThe Matrix SAR view allows the project team to get a much clearer picture of the coverage existing project compounds (or their next synthesis ideas) provide in the SAR space of interest. It also helps the medicinal chemists identify unexpected SAR/Activity cliffs as well as areas in SAR space where they might want to reorder around identified hits. |
Compound Whiteboard
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Markush Structure Storage, Search & EnumerationThe Compound Whiteboard can be used to sketch and register Markush structures into a structure searchable database. Everyone on the project team can then test any existing or hypothetical compound to see if it is covered by the space described in those Markush Structures. A common use might be to test if compounds are covered by the Markush structures used to describe a patent. |
Hypothetical Compound Database
A live update of properties takes place in the top panel as a chemist draws. Models can
be built (Lipinski for example) that can be used to test a set of compounds en masse.
Chemists can browse their own and others ideas, structure search the whole set and add
their own plans to this database.
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Hypothetical Compound DatabaseThe project teams Medicinal Chemists can also use the Compound Whiteboard to generate, browse and structure search hypothetical chemical space alongside existing project compounds in order to get immediate feedback on important properties of their compound ideas before committing time at the bench synthesizing compounds in the next project cycle.As a chemist draws SEURAT updates in real time Lipinskis properties to give instant feedback as to the likely effect of a change. As the database grows other chemists dead ends or aborted ideas become visible (access can be controlled) so that others dont follow the same path without considering the risks. |
Search Functional Group Replacements
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Functional Group ReplacementsUsing the results of the Synaptic Science disconnected MCS algorithm SEURAT allows a chemist to search the most (or least) common functional group replacements that took place over a set of compounds (the GVK kinase database was used at Celera). |
Lot Preparation Data
A chemist only needs to provide the compound id SEURAT does the rest
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Quick SearchIf a chemist wants to know about the preparation details regarding one or more lots of a particular compound she has made she need only turn to the preps quick search. |
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Assay Display |