SEURAT – Computational Chemistry SEURAT provides several features that help computational chemists explore large pieces of chemical space as they try to help the project team refine and fill gaps in existing SAR analyses.   SEURAT also provides robust support for the import, manipulate, analyze and export cycle for SD Files typical of a computational chemistry R&D effort.   1.1       Import and Export of SD Files. 1 1.2       Load SD and CSV data into Database. 2 1.3       Search Available Screening Compounds. 3   1.1      Import and Export of SD Files   SD files can be loaded into a SEURAT job to display the file contents in the Assay Display.   Initiate the load into a job from the List Manager Control how the data is interpreted by choosing names and data types for each imported SD property or CSV column     The full power of SEURAT’s analysis capabilities from property prediction, through local substructure searching to user defined columns for annotations are available for the compounds read from a file.   Assay results and other database column data can be added to the loaded file if the compound identifiers in the file loaded match those stored in the corporate database.   Data manipulated in SEURAT can always be exported back to an SD or CSV file format with the simple selection of the File-Export menu from the Assay Display or Result Display dialogs.   1.2      Load SD and CSV data into Database   Alternatively SEURAT can be instructed to load the file contents including assay, property, lot, protocol, notebook and scientist data if present in the SD or CSV file being loaded, into the SEURAT native database schema. Whilst this takes a little longer it means that all of the compound thus loaded can be structure searched, search on lot properties and searched on assay results with cutoffs just like the compounds in your corporate database.   The model Type column allows you to designate which SDF properties or CSV columns match to model concepts like for example compound identifier, an assay, a property, lot identifier, lot appearance, scientist name, date prepared   During import to the database not only can you tell SEURAT how to map each property (SDF) or column (CSV) to a database concept you can also control with precision the assay name, type, units as well as the concentration and its units where applicable.   You can save these selections for future use each time you load data similar to the data coming from the current file to save you time next time you import data into the database.   Data manipulated in SEURAT can always be exported back to an SD or CSV file format with the simple selection of the File-Export menu from the Assay Display or Result Display dialogs.   For full details of how to load your data into the SEURAT native database schema please refer to the SEURAT Users Guide (you will need a username and password from us through the contact us link on our website to access this password protected document)   1.3      Search Available Screening Compounds SEURAT provides a tool called Available Screening Compounds (ASC) that allows searching in compound vendor space on a combination of 10 physical properties, 100 chemicals flags and substructure. We have 2.1 million vendor compounds loaded into this database from six different vendors at present.   A pipeline is used to take the SD file from each vendor as they update their catalog and run it through a pre calculation of the physical properties and counts of the presence of the 100 chemical flags. All the user needs to do is drop an updated SD file into a preconfigured directory and SEURAT does the rest.   A SDF files arrival in a designated directory is detected and the pipeline then automatically computes physical properties and counts of the presence of 100 chemical flags.     This data is then loaded into the database and made searchable through the ASC tool whose interface is shown below (each tab displayed separately:   The user provides a selection of which vendor, which compounds and 10 ranges in which matching compounds physical properties must fall to be retrieved form the ASC database     The vendor and physical properties can be combined in a search with a substructure or the substructure can be provided in isolation     The maximum allowable number of occurrences of 100 “bad” chemical groups can also be added to the search or again performed in isolation. When all three tabs have entries then the conditions are combined with AND logic