New Features

Software Releases

Software Releases

New Features and Improvements

  • Improved 3D Visualization
    • Updated Surface Style and Binding Site representations, including:
      • Ligand surface
      • Triangle mesh surface option
      • Binding site Hidden/Lines/Sticks representation
    • Show new Ligand and Binding Site interactions:
      • Steric clashes
      • Pi interactions
    • Color and Style per-protein
      • Set protein color in the content panel
      • Select multiple items in the visualizer, and apply styling changes simultaneously
      • Apply styles to any selected protein chain
  • Admin Panel and Model Improvements
    • Optional Parameters for Models
      • Protocol parameters can be marked as optional, so that the Model can use them or ignore them
      • Includes a visual indication of optional parameters in the model and parameterized model setup UIs
    • Other improvements:
      • Archived models are not included in ‘Dependent Models’ list in protocol edit page
      • Protocols cannot be archived if active dependent models exist
      • Improved filtering on protocol and model list
      • Models can be toggled for automatic, or manual, recalculation following input data or compound structure changes
      • Decimal formatting rules can be set in the Admin Panel
      • Admins can change project therapeutic area, project description, and project lead
  • Columns can be grouped together via LDClient
  • New Project Level Admin role with more granular permissions
    • LiveDesign user interface
      • A Project Admin has all the permissions that Administrator has, except limited to a specific set of projects
    • Admin Panel
      • Project Admins may view all information for the project, plus create/manage/edit Coverpages of the project.
    • Only creators, Project Admins, and Admins can edit:
      • MPOs
      • Published Formulas
      • Published Freeform columns
  • Column-As-Parameter Recalculation
    • Allows a model to be defined as manual re-run only to allow preservation of expensive model results (eg FEP+)
    • User is notified of changed inputs and can selectively rerun
    • No changes to existing models, and default behavior is still automatic rerun when inputs change
  • New Line Chart available for plotting
    • Permits multiple y-axes, and multiple columns per y-axis
    • Per-series coloring, shapes
    • Split a series (e.g., a MPO score) by a categorical column (e.g., a series label)
  • Histogram Charts
    • Color-by a categorical column
    • Change the plot's font size
    • "Smart" binning so that visually appealing bin cutoffs are used
  • Tile View can be searched for strings, numbers, and dates
  • Keyboard editing of Freeform Column cells
    • Use the Enter key to enable editing a Freeform column
    • Page Up and Page Down can jump to the top and bottom of the page
    • Control (Window) or Command (Mac) + arrow keys can jump to the edges of the spreadsheet
  • Reaction Enumeration Enhancements
    • Includes ring filters for the number of rings in the final products, or number of aromatic rings
    • Reagents with enhanced stereolabels can be imported through a V3000 sdf
    • All reagent combinations are reported in the output LiveReport, even if those combinations create duplicate products
  • R-groups are canonicalized during SAR analysis for improved analysis and plotting
  • New "Generic" Entities can be stored and analyzed
    • Non-small molecules can be imported and registered into LiveDesign as files
    • Data and properties can be imported for each generic entity
    • Entities can be run through models, and have string, numeric, files, or image results returned
    • Entities can be purged from the database
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