New Features
Software Releases
Solubility FEP (Beta)
- Option to show solubility results in logS unit [2022-4]
Platform Environment
Maestro Graphical Interface
- Create and share custom visualization Presets [2022-4]
- Added support to mutate DNA/RNA to standard nucleobases [2022-4]
- New Workflow Action Menu to guide to next steps for Plot Rigid/Relaxed scans [2022-4]
- First full release of the new 2D sketcher [2022-4]
- Get Going with Maestro Video Series added to Documentation [2022-4]
Workflows & Pipelining [KNIME Extensions]
- Includes the latest version of KNIME (v4.6.1) [2022-4]
- The number of matches can now be controlled in the Phase screening node [2022-4]
In LiveDesign:
- When deploying a model the suitable KNIME protocol is chosen automatically and the latest version of the protocol uploaded [2022-4]
- Distribution of calculations is controlled from the model admin page [2022-4]
- Model changes from the LiveDesign Admin page can be preserved when overwriting an existing model [2022-4]
- A new administration node to move, archive and unarchive models [2022-4]
Empirical and QM-based pKa Prediction
- Initial release of Epik 7, a new machine learning based application for fast pKa value and protonation state prediction [2022-4]
- Epik 7 can also produce a plot giving the populations of states as a function of pH
Desmond Molecular Dynamics
- In Trajectory Plots view Ramachandran plot of Protein Residues [2022-4]
AutoQSAR
- Added MACCs keys for ligand featurization in DeepAutoQSAR [2022-4]
- Include ElasticNetCV model (strongly l1/l2 regularized linear regression) in DeepAutoQSAR hyper-parameter optimization [2022-4]
- New DeepAutoQSAR command line utility for greater ease-of-use [2022-4]
Semi-Empirical Quantum Mechanics
- GFN2-xTB method now available in the Semiempirical Module panel [2022-4]
FEP+
- Show user-friendly message when undefined stereochemical centers are introduced [2022-4]
- Improved usability of FEP+ group panel to manage protonation and tautomeric states ensemble – for more accurate ΔΔG predictions [2022-4]
Constant pH Simulations (Beta)
- Improved usability of constant pH simulations for protein pKa calculations with friendly outputs [2022-4}
Quantum Mechanics
- Calculate ESP charges for excited states under the TDDFT/TDA approximation [2022-4]
- Complete calculations faster with parallel Jaguar calculations on Windows [2022-4]
- New Workflow Action Menu to guide to next steps for Plot Rigid/Relaxed scans [2022-4]
- Over 80 examples of Jaguar input files in documentation [2022-4]
Target Validation & Structure Enablement
Protein Preparation
- Significant speedup when opening the Protein Preparation Workflow interface on Windows [2022-4]
- Reduced verbosity of Protein Preparation Workflow log file by limiting irrelevant CCD bond assignment error notices [2022-4]
- Protein Reliability Report will generate TEST reflections on-the-fly, if not available in provided .cv file, and report RSCC values [2022-4]
- Updated PROPKA to (latest) version 3.4 [2022-4]
Protein X-Ray Refinement
- Introduction of GlideXtal command line tool for automatic ligand fitting in crystallographic electron density maps [2022-4]
- PrimeX minimization is able to use structure factors in CIF format [2022-4]
- In Phenix/OPLS can now remove all entities clashing with crystal mates [2022-4]
- Phenix/OPLS is more robust to missing atoms in standard residues [2022-4]
Cryo-EM Model Refinement
- Beta GlideEM interface for ligand placement into cryo-electron density maps [2022-4]
- GlideEM now accepts gzipped (CCP4, MRC, MAP) files as input [2022-4]
Multiple Sequence Viewer/Editor
- Beta release of Protein Family Alignment and Annotation [2022-4]
- A new category named ‘Family Feature Calculation’ located in the ‘Other Tasks’
- Menu exposes protein family alignment and annotation
- Supports kinase and GPCR Alignments
- Supports annotation of GPCR regions
- Dendrogram hover tooltip to display distance information [2022-4]
IFD-MD
- Membrane-bound IFD-MD tutorial [2022-4]
- Covalent ligand IFD-MD tutorial [2022-4]
To view a list of known issues in Release 2022-4 please click here.