New Features

Maestro Graphical Interface

• New “Import From Project” panel [2021-2]
  • Improved data importing from other Maestro projects 
• New rocking/rotating Workspace animation [2021-2]
  • Save as animated GIF
• Improvements to “Export Structure” and “Save Project” dialogs (Windows only) [2021-2] 
• Easily add zero-order bonds to molecules via the 2D sketcher [2021-2] 
• Expanded R-group libraries to form targeted interactions [2021-2] 
• Improved image rendering in the 2D Overlay [2021-2] 
• New Workflow Action Menu for plotting Jaguar geometry optimization energies [2021-2] 

Workflows & Pipelining [KNIME Extensions]

• Includes the latest version of KNIME (v4.3.2) [2021-2]
• New Ligand alignment node [2021-2]
• KNIME in LiveDesign  [2021-2]:
  • Generic protocols
    • More arguments fields to control the workflow
    • Control the computationally expensive calculation distribution
  • Upload as LD model node
    • By default in the project that is set in the Preferences
    • A surface can be added to a receptor-ligand complex column
    • The models can also be uploaded from Maestro
  • New LiveDesign connection node used as input for the Import and export to LiveDesign nodes

Ligand Designer

• Remember ‘Adjust view and style’ setting [2021-2]

Conformational Analysis

Ligand alignment

• Resolve issue when reference ligand changes inadvertently upon selection/inclusion changes [2021-2]
• Improvements for macrocycle alignment [2021-2]
  • Improve presentation of macrocycle alignment results
  • Check valid file path
  • Harmonize which structure source options are available
• Improvement of custom atom weights table [2021-2]

Quantum Mechanics

• An automated mirror image of the VCD spectrum of a single enantiomer [2021-2]
• An improved solvent selector for implicit solvation models [2021-2]
• Fukui functions for radicals [2021-2]
• A more intuitive mechanism for specifying user-defined functionals in Jaguar input files [2021-2]
• Dynamic polarizabilities and hyperpolarizabilities are available in the Properties tab in Jaguar panels [2021-2]

Property Prediction

FEP+

• Automatic upgrade of outdated S-OPLS files [2021-2]
• Support for Linker enumeration for Covalent FEP [2021-2]
• Show edges protocol information [2021-2]
• Automated membrane-building within FEP+ Workflow [2021-2]

Protein FEP

• Multi-site mutation support in Protein FEP/Ligand Selectivity GUIs [2021-2]
• Protein Edge Analysis/PDF reports from the GUI [2021-2]
• Faster search filtering [2021-2]
• Improved handling of NSAA [2021-2]
• Correlation plots [2021-2]

Quantum Mechanics

• An automated mirror image of the VCD spectrum of a single enantiomer [2021-2]
• An improved solvent selector for implicit solvation models [2021-2]
• Fukui functions for radicals [2021-2]
• A more intuitive mechanism for specifying user-defined functionals in Jaguar input files [2021-2]
• Dynamic polarizabilities and hyperpolarizabilities are available in the Properties tab in Jaguar panels [2021-2]

Hit Discovery

Shape Screening

• Quickly review ligand chemistry and overlap of key interactions with new pdf shape report showing the 2D structure of top-scoring hits and shape overlaps to probe features. [2021-2]
• Employ a Phase hypothesis as the shape query [2021-2]

Ligand Docking

• Add num_rescore_ligand option in Active Learning Glide time estimate panel [2021-2]
• Optionally provide your own grid file for Active Learning Glide experiment [2021-2]
• Support use of hydrogen bond and positional constraints in Active Learning Glide experiments from command line [2021-2]

Structure Enablement

Protein Preparation

• Improved donor-donor scoring function and water state enumeration in hydrogen bond network optimization of protassign [2021-2]

Protein X-Ray Refinement

• Speed loop refinement by avoiding recalculation of energies [2021-2]

Cryo-EM Model Refinement

• Support for constraints in Glide-EM (command-line only) [2021-2]

Multiple Sequence Viewer/Editor

• Added dendrogram advanced settings including choice of: tree layout, similarity matrix and tree type [2021-2]
• Created a color scheme for categorical residue properties [2021-2]
• Selecting and copying antibody CDR loops to New Tab in order to facilitate comparison of CDR's across multiple sequences [2021-2]
• Assigning job names when building homology models [2021-2]
• Display of 2D images of residue structure in tooltip - especially useful for visualizing structure of non-standard amino acids [2021-2]

Binding Site & Structure Analysis

Desmond Molecular Dynamics

• Visualize B factor and secondary structure in trajectory analysis RMSF plots [2021-2]