New Features

Ligand Alignment

• Improved alignment method when alignment constraints for maximum common substructure (MCS) are requested [2022-2]

FEP+

• New ability for ligands in solvent leg of relative binding FEP to sample more states with new Dihedral Scaling in Advanced Options [2022-2]
• Improved performance modeling Nucleic Acids by adding NaCl salt at specified concentration in Advanced Options [2022-2]
• New `jws` command-line interface to interface with GraphDB jobs [2022-2]

Solubility FEP

• Analyze results of solubility FEP simulations using the full-featured Perturbation Report Panel [2022-2]

Quantum Mechanics

• Added analytic or pseudospectral RI-MP2 energies, gradients, and second derivatives [2022-2]
• PCM implicit solvent method is now compatible with the Jaguar keywords nofail, nops_opt_switch, check_min [2022-2]
• Ability to optionally optimize geometries with qRNN in the VCD/ECD workflow [2022-2]
• Improved SCF convergence for long range-corrected (LRC) functionals [2022-2]
• Capability to view IR/Raman spectra in Spectrum Plot as transmission or absorption [2022-2]

Semi-Empirical Quantum Mechanics

• The NDDO and MOPAC2016 panels have been replaced by new open source MOPAC panel [2022-2]

Pharmacophore Modeling

• Capability to undisplay pharmacophore feature labels in Maestro workspace [2022-2]

Ligand Docking

• SMILES ligand representation is now added to CSV output from Glide [2022-2]
• Ability to specify either fraction of ligands or number of ligands to retain and rescore in Active Learning Glide [2022-2]

Protein Preparation

• Simultaneously optimize ligand and protein tautomer/pka - cmdline only [2022-2]

Multiple Sequence Viewer/Editor

• Ability to export residues and descriptors to comma-separated text file [2022-2]
• Capability to "Zoom to Selected" and "Reset View" added to Dendrograms [2022-2]
• New option added to turn automatic project saving on or off [2022-2]

IFD-MD

• Improved IFD-MD GUI design [2022-2]
• New IFD-MD support for covalent docking and membrane proteins, expanding the domain of applicability to broader targets and ligands [2022-2]

Maestro Graphical Interface

• Significantly improved speed-up of Entry Inclusion/Exclusion performance (~5x faster) [2022-2]
• Improved graphics performance by employing depth peeling on GPUs [2022-2]
  • GPU-accelerated transparent rendering (beta)
  • Ribbon/Cartoon transparency (beta)
• New Preset view facilitating “Binding Pose Comparison” [2022-2]
• Improved support for renumbering Nucleic Acid residues [2022-2]
• Additional flexibility for viewing antibody annotations in the Structure Hierarchy [2022-2]
• Simple deduplication by entry title with new select “First Entry per Title” feature including extensive group support [2022-2]
• Support importing compressed SMILES (*.csvgz) [2022-2]
• New higher contrast for 2D Overlay colors for improved visualization [2022-2]

Force Field

• Added support for perchlorate ions to OPLS4 [2022-2]

Workflows & Pipelining [KNIME Extensions]

• Includes the latest version of KNIME (v4.5.1) [2022-2]
• New input from LiveDesign node capability makes it easier to create KNIME models taking input columns from LiveDesign and store testing scenarios [2022-2]
• Models based on the LiveDesign Column input protocol can now take 3D column(s) as input [2022-2]
• The Import from LiveDesign node now preserves LiveReport column order [2022-2]
• Capability to move models in bulk between folders for streamlined administration [2022-2]

Ligand Designer

• Improved fine control of ligand growth in Growth Space selection [2022-2]