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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]
Target Validation & Structure Enablement
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]
Platform Environment
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]
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- 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
- Generic protocols
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Medicinal Chemistry Design
Ligand Designer
- Remember ‘Adjust view and style’ setting [2021-2]
Lead Optimization
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]
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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]
Schrödinger is the scientific leader in developing state-of-the-art chemical simulation software for use in pharmaceutical, biotechnology, and materials science research. Maestro is the portal to all of Schrödinger’s computational technology – far more than just a user interface, Maestro also helps researchers organize and analyze data.
Maestro is the culmination of years of research and development. By working closely with our users, Maestro was created to be the user environment that is both intuitive and allows our users to get work done efficiently.
Installation guide
In the Readme file in the Crack folder.
Version 2020.3 was installed on August 30, 1999 in Windows 10 64-bit version and – as shown in the image – has been successfully activated.