New Features

Rapidly and easily perform manual or guided lead optimization with the Ligand Designer now in open beta [2020-2]
- “Design your way” with automatic prediction of protein-ligand complex geometry
  - Whiteboard-like design in 2D
  - Design ligands in 3D without protein
  - Design ligands in 3D with simple view of protein interactions
  - Design in full 3D with protein
- Overlay information critical to design
  - See regions of the binding pocket available for ligand growth
  - View protein-ligand interactions including clashes
  - View protein and ligand surfaces
  - View replaceable and displaceable water sites identified by WaterMap
  - Recognize ligand bonds amenable to common medicinal chemistry reactions
- Guided workflows speed design
  - Bioisostere replacement
  - Isostere scanning
  - Replace or displace water sites
  - Form additional protein-ligand interactions
  - Cyclize ligands
  - Hybridize ligands (merge R-groups)
- Tailor chemistry to your project with custom R-group libraries and property filters
- Quickly assess molecular suitability with property-based radar plot (MW, logP, HBA, HBD, PSA)
- Send favorite designs for rank-ordering by affinity with FEP+, for post-processing and dissemination in LiveDesign, or to Excel
Support for Looking Glass Holographic Display [2020-2]
- https://lookingglassfactory.com/schrodinger
Allow selection of residues involved in interactions [2020-2]
Easily set measurements via the right-click context menu. [2020-2]

New heteromultimer homology modeling workflow [2020-2]
Associating data with sequences: Import per-residue data from experiment or predictions and visualize it mapped onto amino acid sequences [2020-2]

FFBuilder integration of the Schrodinger-ANI neural network for 2X faster fitting (command line only) [2020-2]

In MCS docking interface select to use flexible ligand alignment or produce docking-only alignments [2020-2]
Dock from SMILES formats directly (*.smi or *.csv) with Glide to streamline virtual screening and facilitate large library screening [2020-2]

Optionally provide inputs to macrocyclization script by input file [2020-2]
Generate fusion protein peptide-linkers designs, ADC linkers, and fuse dimeric ligands with ability link disconnected molecules (command line only) [2020-2]

Improved alignments for congeneric series with common scaffolds defined by Bemis-Murcko scaffold or SMARTS [2020-2]
Improve reference ligand specification [2020-2]
Update or create new entries for aligned ligands [2020-2]

Split a GPU Shape bin file into multiple files for processing in parallel across multiple GPUs [2020-2]

Dispersion-corrected functionals are now supported in the hydrogen-cap model [2020-2]
The setting qsite_ff = opls3e in QSite input file activates OPLS3e [2020-2]

Easily search, filter, and select from a large number of functionals and basis sets [2020-2]
New functionals TPSS, SCAN, PKZB, SOGGA, SOGGA11, BOP [2020-2]
Becke-Johnson’s and Sherrill’s dispersion corrections D3(BJ), D3M, and D3M(BJ) are available for a number of functionals [2020-2]
Spectrum Plot panel can now visualize Jaguar-computed Raman spectra [2020-2]
Script qm_descriptors.py which outputs QM descriptors now also outputs relative/absolute NMR shifts, Stockholder charges, and NBO charges [2020-2]
Analytic NLO-V basis set optimized for polarizability calculations is available [2020-2]
Maximum number of iterations in PBF implicit solvent calculations can be controlled by the keyword maxpbfit [2020-2]
1D/2D distributed_scan.py jobs output a .grd file even if some subjobs fail [2020-2]
NMR chemical shifts are available for a number of dispersion-corrected functionals [2020-2]

The 3D structure type (hence the rendering) and execution mode (automatic/run for each cell) can be controlled in the Upload model to LiveDesign node [2020-2]
Surfaces and images can be added to the LiveReport [2020-2]
New Prime Macrocycle Conformation sampling node [2020-2]
The Molecule reader node takes in cif format [2020-2]
The Export image to LiveDesign node supports SVG images [2020-2]