SEURAT – Collaboration   SEURAT provides many features aimed at making it easier for colleagues on a drug discovery and development project to share their latest discoveries and future ideas.   Sharing your valuable insights should be as simple as sending a link in an email to a colleague or exporting a faithful representation of your findings into Excel or PDF format for that big presentation. With SEURAT it is that simple.   Biologically aware chemical spreadsheet The cornerstone of SEURAT is a highly sophisticated spreadsheet called the Assay Display that is equally at home displaying complex biological, pharmacokinetic and pharmacological assay results as it is structure searching compounds from a database or large SD file. It can apply complex mathematical and conditional equations to any assay type and even the compound structures.   The result is a view that acts as a bridge between the various disciplines (biology, chemistry, preclinical and legal) required for effective drug discovery and development.   An example of the kind of results that can be produced using the Assay Display       Almost every facet of report layout can be interactively altered from within the Assay Display GUI. This list includes but is not limited to: Title, width, height, color, order and visibility (hidden or not) of columns. Height, color, order and visibility (hidden or not) of rows. Color of cells can be set by specific cell selection, gradient over a column you wish to color and/or a gradient over a range of values from a column different to the one you wish to color Font size and content (User Defined Columns) of cells.   Almost any type of data can be added to an existing set of results as new columns in the Assay Display GUI in a step-by-step fashion: Your (and Seurat's) favorite property predictions Additional assay results from your corporate database, Seurat's native database and/or third party data (like PUBCHEM) loaded into Seurat Specific value of database columns you specify in Seurat's "meta-data" configuration file. User defined columns; this is where you supply the values interactively   Almost any type of compound can be added to an existing set of results as new rows in the Assay Display GUI in a step-by-step fashion: Add corporate compounds that fall outside your initial search by supplying a list of identifiers. All existing columns in the Assay Display will be automatically populated for these new columns where possible Add third party compounds (like from PUBCHEM or a compound vendor) that you have loaded into the Seurat native database or your own database once again through a list of identifiers Add compounds from the Seurat hypothetical compound database populated over time by your chemists.   Thus the Assay Display serves as a central hub for the generation of complex analysis, the sharing of the results of those analyses and as a launching pad into the many additional tools SEURAT has to offer. Email a link to your results It is possible from the Assay Display to email a link to the results of a session working with SEURAT to one of your colleagues. Upon receipt your colleague need only click on the link in her email, log into SEURAT and then wait for your results to appear exactly as you saw them when the link was emailed.     This menu item opens your default web client with the correct URL ready to send as shown below     The recipient then clicks on the URL to see exactly the same results as you are (or were) seeing when you sent the link. Of course if new data arrives between the time you emailed the job and the time your colleague clicks on the link they have the option of seeing either the results as they were when the link was created or the latest result that match the search criteria of the job you sent.   Inspect, Copy and Share SEURAT Jobs Another good way to both learn how to use SEURAT and quickly get up and running on your project is to stand on the shoulders of those that have gone before you. When you log into SEURAT for the first time you will see the List Manager as shown below:   Job folders should be thought of like your favorites in a web browser as they can be organized into folders in exactly the same way     The List Manager presents folders of SEURAT jobs which can be thought of as a record of all the decisions you (or someone else) made during a session using SEURAT. In a job SEURAT has recorded every query, sort, application of color, calculation, property prediction, addition and subtraction of rows and columns (and more) operation that was performed and the order in which they were applied.   The first job folder, apptest in this example, represents all of the jobs of the currently logged in user.   Next appears the Project Template folders where power users or project leaders have places jobs that will get you important facts about your drug discovery project without you having to learn anything, just double click to see the results.   Finally are the folders for every other user of Seurat. You can go ahead and inspect (to learn the steps required to produce a given result) as well as run (to see those results) other SEURAT user’s jobs. SEURAT will not let you alter or delete another user’s job so go ahead and stand on the shoulders of your colleagues as you get started with SEURAT.   Visually test models against new data In the same vein as emailing a job URL to a colleague you can also include in your email instructions to execute a visualization snapshot saved in that job. SEURAT allows you visualize the data you have built up in the Assay Display in any number of Scatter Plot, Box Plot, Heat Map and Matrix of Scatter Plot visualizations.   When you find a pattern, correlation or build a good comparison of scaffold properties you can save the visualizations as you see them as a named snapshot. Anyone else on your project team can then run your job (from an email link or by double clicking on it in your jobs folder) at a later date and open the snapshot to overlay any new data onto the visuals you had saved.   Almost immediately you can tell whether your hypothesis or model holds true under the weight of new data. For more information on visualization capabilities in SEURAT see the SEURAT – Visualization page.   Faithful export to Excel and PDF formats When you don’t want to give your presentation live using SEURAT you can always export your results into Excel or PDF format from the File->Export menu of the Assay Display. All of your selections for coloring, ordering, labeling, sorting and structure searching will be represented precisely as they appear in SEURAT.   In excel images are properly anchored into cells so that sort operations will behave as expected. Multiple assay values for each lot of a compound appear in a comment on that cell. SEURAT supports export to any version of Excel.   Results always in structural context SEURAT works hard to make sure that whenever you are looking at assay results, property predictions, SAR analysis, annotations or visualizations that you always have an active representation of the compound in questions at hand.   By active we mean that the structure can be rotated and modified (aromatized, hydrogenised) in-place and can be used to calculate a number of properties directly from the compound representation itself (protonation, portioning, charge, etc some of which require ChemAxon licensing). Simply double clicking on any compound representation gives you a world of options.     One of the many options available after double click on a compound in the Assay Display       Options abound when structure searching