Software Suite Releases
Software Releases
Maestro Graphical Interface
- New “Interaction Map” receptor-ligand binding site surface shows the size and shape of space available to ligands [2019-2]
- Include pharmacophore features in measurements (distances, angles, dihedrals) [2019-2]
- Support downloading Diffraction Data and Biological Unit in “Get PDB File” dialog [2019-2]
FEP+
- GCMC water sampling in protein binding pocket is now active by default [2019-2]
- Define custom core SMARTS for covalent-ligand FEP [2019-2]
- Extend selected edges from the command line after modifying an ‘edge’ file written from the export menu [2019-2]
- Search molecules by sketching out substructure [2019-2]
- Easily identify potential issues with a map with the new ‘Map Info’ button [2019-2]
- Color reflects issues to address with a map
- Additional information shown
- Protein and ligand ‘health’ status
- FEP simulation type (small_molecule or covalent)
- Highlight any map cycles with high hysteresis
- Flag if hot atom selection exceeds the the accepted maximum
- FMPdb archive information
- Map topology information (connected or disconnected)
Protein FEP
- Analyze results from multiple residue mutation calculations [2019-2]
Shape Screening
- Sharply reduced disk space for GPU shape data files by using internal coordinate representation of conformers plus compression [2019-2]
- Roughly 2x less disk space required to store shapes for 10 conformers per compound plus 3D coordinates of each conformer than storing just the shapes for 10 conformers per compound in the 2019-1 release
- Interface now always generates GPU shape data files including conformers
- Immediately start GPU Shape screening the Millipore-Sigma, MolPort, or Enamine virtual screening collections using pre-generated shape data files [2019-2]
- Purchased separately from GPU Shape and Phase databases of these vendor libraries
- Jump start GPU Shape screening the Enamine REAL compound collection of ~720 million compounds in hours on a single GPU using pre-generated shape data files [2019-2]
- Purchased separately from GPU Shape
Enumeration
- Expanded default set of libraries for R-group enumeration [2019-2]
- Libraries of 49 to 74 R-groups intended to displace or replace a water molecule, create a cation-pi/pi-pi/pi-cation interaction with the protein, or create a hydrogen bond with the protein
- A library of 2098 diverse R-groups from eMolecules
- Libraries of 38 aliphatic monocyclic rings and 73 aromatic moncyclic rings
- Separate reactant filters for each reactant source [2019-2]
- Easily employ a collection of SMARTS product filters to ensure products do not have reactive moieties [2019-2]
- Optionally write job inputs for PathFinder and Reaction-Based Enumeration jobs [2019-2]
- Optionally output SMILES from PathFinder and Reaction-Based Enumeration [2019-2]
Quantum Mechanics
- Compute thermochemical data over a range of pressures [2019-2]
- Maestro Jaguar jobs now incorporate isotopic information [2019-2]
- Automated setup of counterpoise/NCI calculations for protein-ligand complexes through pro_lig_interaction.py script [2019-2]
- Predict hydrogen bond basicity using molecular electrostatic potential method [2019-2]
- Optionally output Löwdin charges and spin population in Jaguar log file [2019-2]
Workflows & Pipelining
- Includes the latest version of KNIME (v3.7.1) [2019-2]
- Mac version has also been updated
- Glide ligand docking settings can be imported from a Maestro calculation [2019-2]
- The Protein Structure Alignment node configuration panel includes the ASL options available in Maestro [2019-2]
- The option to specify different ASL for mobile structures to align
- Desmond trajectory nodes handle FEP trajectories [2019-2]
- Support new XTC format and auto-detect compressed CMS files