New Features

New “Workflow Action Menu” (WAM) [2020-4]
- Serves as a “mini” Tasks menu on the Project Table and Entry List offering only the recommended application panels for a given group e.g. results from a previously run calculation.
- 20-4 WAM supports: pose viewer docking results, hypotheses data, AutoTS energetics, residue scanning, and numerous Materials Science workflows.
Finer control over ligand detection preferences [2020-4]
Export project table data, including 2D images to an Excel spreadsheet [2020-4]
Export view of 2D viewer to single or multiple images [2020-4]
Build Biopolymer from Sequence [2020-4]
- Optionally grow 5’ to 3’ or 3’ to 5’ DNA/RNA chains
- Support for single-stranded RNA and double-stranded RNA A-helix
Send Project Scenes to PyMOL [2020-4]
Possibility to align simulation cell with workspace axes [2020-4]
Mouse Actions: Add "Translate (& spot center)" to PyMOL mode [2020-4]
Add 3D cursor to Looking Glass workspace [2020-4]
Get PDB Dialog: Add support for CIF downloads [2020-4]

Refined 3D building workflow [2020-4]
In real-time identify similar purchasable compounds to design ideas. Requires FPsimGPU license sold separately. [2020-4]
Expanded set of bioisosteres to include nitrogen walks [2020-4]
Set clash colors for Growth Space [2020-4]
Improved control of atom picking modes [2020-4]
Validate and check ligands are congeneric before docking from file [2020-4]

Sequence alignment optimization for homology modeling [2020-4]
Copy selected sequences and append into existing view tab [2020-4]
Implemented Consensus Homology Modeling Workflow [2020-4]
Options to automatically detect and select Heavy or Light chain sequences of antibody [2020-4]
Allow exporting selected sequences to multiple individual fasta files (1 seq in each file) [2020-4]

Perform billion compound screens quickly with excellent recovery of top-scoring compounds with Active Learning Glide [2020-4]
Docking ligands in SMILES format from csv/smi inputs with control over ligand preparation settings [2020-4]
WScore now supports docking macrocycles (command line only) [2020-4]
Apply shape feature-based constraints in ligand docking with Glide [2020-4]

Force user-specified residues to be mutated and sampled (command line only) [2020-4]

Input structure group hierarchy now honored in alignment output [2020-4]
Users receives warning message if not all ligands could be aligned [2020-4]
Substructure specification with SMARTS automatically generates SMARTS without H to speed up alignment [2020-4]

Run CPU-based queries against Phase hypothesis features stored in *.phypo files including use of excluded volume specification [2020-4]

Enable one to only use user-provided descriptors from the Project Table or uplodated by file [2020-4]

Six new DFT functionals have been added: TPSSh, MN12-SX, SCAN0, G96, RPBE, revPBE [2020-4]
The definitions of BHandH as well as BHandHLYP functionals now agree with those used by other QM programs [2020-4]
Ring-chain tautomers can be generated and scored from the QM Conformer and Tautomer Predictor Panel [2020-4]
Methanol, ethanol, acetonitrile, and DMSO solvents are supported in conformational search built into the VCD and ECD workflow [2020-4]
- Command-line only
- MacroModel conformational search is performed either in water or chloroform, but subsequent DFT optimization is performed in methanol, ethanol, acetonitrile, or DMSO
Polarizability is now added to Project Table properties [2020-4]
The sarc-zora basis is updated to include Actinides [2020-4]

KNIME in LiveDesign [2020-4]
- System specific files and workflow parameters can be changed on the LiveDesign admin page
- Preferences for faster configuration of the Upload as LiveDesign model node
- Surfaces rendering can be controlled and the models deployed to a specific LiveDesign project
- Use nodes from extensions not included in the default installation
The Prime Build Homology Model node accepts any Parameter flow variable [2020-4]