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  • Author: voska89
  • Date: 28-06-2021, 16:54
28-06-2021, 16:54

Schrödinger Suites 2021-2

Category: Software » Software PC

Schrödinger Suites 2021-2

Schrödinger Suites 2021-2 | 6.6 Gb
The software developer Schrödinger continuously strive to develop scientific solutions that push the boundaries of molecular design and are delighted to share enhanced drug discovery and materials workflows in Schrödinger's 2021-2 software release.


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]

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- Automatic upgrade of outdated S-OPLS files [2021-2]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 Descriptions [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 Identification & Virtual Screening

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 Descriptions [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 Descriptionting 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

Schrödinger Suites 2021-2

Schrödinger Suites 2021-2

Schrödinger Suites 2021-2

Schrödinger Suites 2021-2

Schrödinger Suites 2021-2

Schrödinger Softwareprovide accurate, reliable, and high performance computational technology to solve real-world problems in life science research. It can be used to build, edit, run and analyse molecules.

The Schrödinger-Suite of applications have a graphical user interface called Maestro. Using the Maestro you can prepare your structure for refinement.

The following products are available: CombiClide, ConfGen, Core Hopping, Desmond, Epik, Glide, Glide, Impact, Jaguar ( high-performance ab initio package), Liaison, LigPrep, MacroModel, MCPRO+, Phase, Prime, PrimeX, QikProp, QSite, Semi-Empirical, SiteMap, and Strike.

Schrödinger Release - New Features 2021-2

Schrödinger, LLCprovides scientific software solutions and services for life sciences and materials research, as well as academic, government, and non-profit institutions around the world. It offers small-molecule drug discovery, biologics, materials science, and discovery informatics solutions; and PyMOL, a 3D molecular visualization solution. The company was founded in 1990 and is based in Portland, Oregon with operations in the United States, Europe, Japan, and India.

Product:Schrödinger Suites
Version:2021-2 Build 117
Supported Architectures:x64
Website Home Page :www.schrodinger.com
Language:english
System Requirements:PC *
Size:6.6 Gb

Windows

Please note:
- Only 64-bit platforms are supported.
- Processes that require a GPU are only supported on Linux.
- Jaguar cannot be run in parallel under Windows.

Supported
- Windows 10, versions 1909, 2004, and 20H2.
Please note: The multi-session version of Windows 10 Enterprise is not supported

3D Support
- Supported: Quad-buffered OpenGL hardware stereo via NVIDIA 3D Vision, Interlaced stereo via Zalman 3D Monitors

Graphics Cards to Run Maestro
- Graphics card must support OpenGL 2.1 or greater
- We strongly recommend running Maestro using a discrete graphics card for optimal performance, though some integrated graphics cards show acceptable performance
Our software has been tested most robustly against multiple generations of NVidia graphics cards

Please note: Most graphics issues encountered are addressed by updating the graphics card driver. Please follow your hardware maker or OS distribution instructions to update the graphics driver


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