Schrodinger Suites 2023.2 Win x64

Schrödinger Software Release 2023-2 - Date: May 12, 2023
At Schrödinger, we continuously strive to develop scientific solutions that push the boundaries of molecular design. We are delighted to share enhanced drug discovery and materials workflows in Schrödinger's 2023-2 software release.

Platform Environment
Maestro Graphical Interface
- Added support for interactive nonstandard protein residue mutation via the Workspace context menu
- Save up to 5K resolution GIFs (Workspace -> Animate)
- Reduce unexpected visual clutter with new preference to limit the number of atom labels
- Maestro to PyMOL connection
. Create a simple PyMOL movie from Maestro scenes
- Maestro to LiveDesign connection
. Connect to LiveDesign servers with new access point and connection status indicator
. Retain and reuse single sign on (SSO) tokens to streamline the login process
. Benefit from a streamlined process of pushing Maestro data into LiveDesign via the Export panel
- Export Structures - New option to export MD-ready structure / trajectory to CMS file
- New "Show Atom Properties (beta)" panel
. List multiple atom properties for selected atoms
. Display SMARTS/SMILES patterns for contiguous selected atoms, including the SMARTS index of the hovered-over atom
Workflows & Pipelining (KNIME Extensions)
- Includes the latest version of KNIME (v4.7)
. (KNIME-6119)
- Improved usability of the Extract Properties node configuration panel
. (KNIME-6115, KNIME-6166, KNIME-6151, for Sanofi)
- Updated LiveDesign nodes and protocols:
. Adaptable input column checking of the LiveDesign input node
(KNIME-6156, for Interline. KNIME-6168, for Lilly)
. KNIME protocol section to install extra KNIME extensions is more robust
(KNIME-6136, KNIME-5608, for BP)
Lead Optimization
Macrocycles
- Improved atom mapping in FEP+ maps for macrocycles
FEP+
- New functionallity to auto-populate state populations in the FEP+ interface
- Improved reporting of results in a single column (val ± err) in the overview tab of the FEP+ interface
- Option to automatically merge force field parameters generated during an FEP+ job with those defined in your Maestro preferences
- Option to select alternative water models for Relative Binding FEP+ via Advanced settings
- Fast filtering of inactive ligands to dramatically improve ABFEP throughput
- Improved atom mapping in FEP+ maps for macrocycles
Protein FEP
- Ability to simultaneously predict protein thermostability with every protein/ligand selectivity simulation
- Option to interactively edit perturbation topologies for protein residue mutations in FEP+ interface
Constant pH Simulations (Beta)
- Greatly improved accuracy in protein pKa predictions through improved sampling of the physical end states of titratable residue side chains in FEP+
Quantum Mechanics
- New ability to Description excited state energies in rigid and relaxed coordinate scans
- Support for alignment based on uniform scaling in the VCD/IR spectrum_align utility
Semi-Empirical Quantum Mechanics
- Capability to use GFN2-xTB from within Jaguar and in Jaguar-based workflows
Hit Identification & Virtual Screening
Ligand Preparation and Conformation Generation
- Full support for Epik 7 pKa predictions within the LigPrep interface and command line invocation
Empirical and QM-based pKa Prediction
- Conjugate acid/base labels are now included in the Epik 7 log file
Hit Analysis
- Release of the new Hit Analysis interface to streamline interactive analysis and selection of hits from virtual screening campaigns based on molecular properties, ligand feature locations, and shape alignments
Active Learning Applications
- Added ability to train on preexisting FEP data for relative and absolute AL-FEP
- Added histogram of compounds prioritized by machine learning for relative and absolute AL-FEP
- Modified default machine learning settings to improve out-of-the-box performance of relative and absolute AL-FEP
ABFEP
- New capability for fast filtering of inactive ligands to dramatically improve ABFEP throughput
Desmond Molecular Dynamics
- Improved Descriptionting for Trajectory Descriptions
Target Validation & Structure Enablement
Protein Preparation
- Bond orders and charges can now either be re-assigned or only added to ligands and residues with missing bond orders
Protein X-Ray Refinement
- Improved robustness when running Phenix/OPLS
- New Descriptions to inspect the best refinement statistics from Phenix/OPLS weight scans
- Phenix/OPLS weight scan automatically choses a near-optimal combination of refinement parameters
- Phenix/OPLS weight scan now returns MTZ files with map coefficients for each parameter combination
AlphaFold Download / Proces
- Downloaded AlphaFold structures are returned with an automatically created heatmap of the PAE matrix
- Processed AlphaFold structures can now be optionally capped and the pLDDT threshold changed
Multiple Sequence Viewer/Editor
- New ability for the detection and annotation of Vernier zone residues in antibodies
IFD-MD
- Added visual indicator when the target ligand is missing torsional parameters





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.
Release 2023-2 - New Features
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.