Download Schrodinger Suites 2023-4 Build 132 x64

Lead Optimization
FEP+

• Fit torsions on the fly via FFBuilder for FEP+ Web Services [2023-3]
• Support linker enumeration of compounds with symmetrical R-groups [2023-3]

Constant pH Simulations

• Full-featured release of constant pH simulations [2023-3]
• Improved analysis of constant pH simulations for protein pKa calculations [2023-3]
• Automatically write constant pH trajectories specific to each pH
• View trajectories from lambda dynamics calculations such as those from the constant pH workflow

Solubility FEP

• Fit torsions on the fly via FFBuilder for FEP+ Web Services [2023-3]

Quantum Mechanics

• Predict conformation-dependent IR and VCD/ECD spectra using an automated workflow within the new Jaguar Spectroscopy product [2023-3]
• Download importable Jaguar-formatted basis sets from Basis Set Exchange [2023-3]
• Access dynamic scans from the Relaxed Scan panel [2023-3]
• Access the ΔSCF method and a script to prepare ΔSCF input on the command line [2023-3]

Semi-Empirical Quantum Mechanics

• Parallelize batch and individual xTB calculations with OpenMP [2023-3]

Hit Identification & Virtual Screening

Ligand Preparation
Empirical and QM-based pKa Prediction

• Benefit from improved accuracy with the addition of several hundred more data points in the Macro-pKa training set [2023-3]

Active Learning Applications

• Adjust equilibration simulation times and complex restraint options in Active Learning-FEP [2023-3]
• Connect to ongoing GraphDB runs when restarting Active Learning-FEP jobs [2023-3]
• Generate a final Maestro file that contains all ligands with FEP data and the corresponding endpoints [2023-3]

Shape Screening

• Screen up to tens of billions of compounds quickly and efficiently with the new Quick Shape ligand-based screening workflow [2023-3]

ABFEP

• Fit torsions on the fly via FFBuilder for FEP+ Web Services [2023-3]

Target Validation & Structure Enablement

Protein Preparation

• Optionally use custom PFAM databases in pfam_driver.py [2023-3]
• Import structures into Coot with standard residue names from protein preparation’s PDB output. The Maestro output retains protonation-specific residue naming, i.e HIP/HID/HIE instead of HIS [2023-3]
• Significantly improved performance of Protein Preparation including the Interactive Optimizer for systems of 90,000 atoms or more [2023-3]

Multiple Sequence Viewer/Editor

• Benefit from speed and accuracy improvements in protein/nucleic acid structure alignment from replacing the previous SKA aligner with the CEAlign algorithm [2023-3]
• Download structural models directly from AlphaFold2 by providing a UniProt ID [2023-3]

IFD-MD

• Design out common ADMET liabilities using the new IFD-MD workflow (Beta). Predict complex structures of a ligand bound to CYP2D6, CYP3A4, PXR, or hERG [2023-3]

Platform Environment
Maestro Graphical Interface

• Apply ribbon and cartoon styling on selected entries [2023-3]
• Improve visualization of interactions crossing Periodic Boundary Conditions [2023-3]
• Seamlessly copy and paste data from the Project Table into external applications including spreadsheets, enabling efficient data transfer and analysis [2023-3]
• Trajectory Player [2023-3]
• View trajectories from lambda dynamics calculations such as those from the constant pH workflow
• Navigate frames in trajectory visualization easily using keyboard arrow keys
  3D Builder [2023-3]
• Access Builder Behavior options from the 3D Builder palette
• Interactively mutate native nucleotides in the Workspace, including between DNA to RNA and RNA to DNA nucleotides [2023-3]
• Enhanced “Save Project As” functionality with Windows-only UX improvements [2023-3]
• Maestro to PyMOL connection [2023-3]
• Streamline the integration of WaterMaps with PyMOL
• Include Maestro Scene “Description” as a PyMOL Message for better scene management
  Maestro to LiveDesign connection [2023-3]
• Seamlessly integrate between Maestro and LiveDesign with the new Mapping Manager.
• Easily rename property mappings and eliminate the issue of cluttered names when creating variations. Save and share mappings using the direct import and export feature.

Job Control

• Smart distribution jobs in Job Server now check license availability, eliminating risk of license exhaustion [2023-3]

Workflows & Pipelining [KNIME Extensions]

• Streamline the login process with the LiveDesign connection node using Single Sign-On (SSO) tokens [2023-3]