SEURAT Medicinal Chemistry

For more details, see the Feature List

Lot Preparation Data

A chemist only needs to provide the compound id SEURAT does the rest	Quick Search If 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.
	Assay Display

SAR Tables and Matrices

A familiar tabular view of R-groups with a tab for non matching compound	SAR Table SAR 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.	SAR Matrix A more novel matrix view with R1 down the rows and R2 across the columns. This visual makes spotting gaps and identifying where properties (potency, solubility) are conserved as one R-group changes.

Hypothetical Compound Database

What to synthesize next is a question that many chemists spend considerable time considering. SEURAT’s ability to support the creation of a structure searchable hypothetical compound database provides chemists with an easy place to compare the properties of a hypothetical compounds with its most structurally similar (or dissimilar for that matter) neighbor.

As a chemist draws SEURAT updates in real time Lipinski’s 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 don’t follow the same path without considering the risks.

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.

Property Calculator The Small Molecule Property Calculator (SMPC) tool is used to generate, browse and structure search the hypothetical chemical space generated by your chemists as they consider what to synthesize next.

Search Functional Group Replacements

Functional Group Replacements Using 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).