Software Suite Releases
Software Releases
Maestro Graphical Interface
- Make distance and angle measurements based on ring centroids [ 2018-2 ]
- Dihedral adjustment shows the current dihedral value while adjusting [ 2018-2 ]
- Generate mirror image of molecules in the Workspace with new Mirror Molecule feature [ 2018-2 ]
- Control which ring is flipped during Spiro Ring Flip [ 2018-2 ]
- Import MOE format files into Maestro [ 2018-2 ]
- Import and display VTK surfaces in Maestro [ 2018-2 ]
- Control display of the Workspace Navigator from the Workspace Config panel [ 2018-2 ]
- Maestro-wide ability to keep all panels on top of the Workspace [ 2018-2 ]
- More intuitive handling of the ordering of atom pairs when picking for superposition [ 2018-2 ]
- Optionally display arrows to illustrate vibrational modes [ 2018-2 ]
OPLS3e Force Field
- 3x expansion of torsion parameters to reduce parameter transferability errors [ 2018-2 ]
- Improved charge model that leads to a more accurate representation of novel heterocyclic chemistries [ 2018-2 ]
- Improves FEP+ binding affinity prediction accuracy [ 2018-2 ]
FEP+
- More accurate binding affinity prediction with OPLS3e forcefield [ 2018-2 ]
- Perform charged perturbations with high accuracy [ 2018-2 ]
- pKa correction script to accurately predict affinities for ligands with multiple low energy ionization states
- New Desmond MD/GCMC regime to solvate pockets that sharply reduces incidences of trapped water molecules [ 2018-2 ]
- FEP+/LiveDesign Integration [ 2018-2 ]
- Selection bias correction when exporting FEP+ data from Maestro to LiveDesign
- Expanded functionality and improved usability of FEP+ interface [ 2018-2 ]
- Adjust map options (topology/core smarts) when generating a map
- Additional statistics in Correlation Plots and exported Excel files
- Show experimental values in Activity Cliff Tab
- Show all representative structures for a single node
- Representative structures and trajectories will be aligned on the input structure
- FEP Simulation Interaction Diagram (SID): RMSD and RMSF computed with respect to input conformations
- Import experimental values from CSV file
- Display Solvation ΔΔG in Map tab
- Easily filter ligands displayed with new filter dialog
WaterMap
- Solvate pocket stage employs new Desmond MD/GCMC regime on GPU [ 2018-2 ]
Molecular Dynamics
- Setup simulations with the System Builder on Windows, Mac and Linux [ 2018-2 ]
- Run Simulated Annealing on GPU approximately 250x faster than on CPU [ 2018-2 ]
- Improved restarting from cpt file in MD panel [ 2018-2 ]
Ligand Docking
- Define ligand core constraints by maximum common substructure [ 2018-2 ]
- Automatically split docking jobs into ideal numbers of subjobs by default [ 2018-2 ]
Induced Fit Docking
- Define ligand core constraints by maximum common substructure [ 2018-2 ]
Pharmacophore Modeling
- Hypotheses prepended to screening results for easy experiment recall [ 2018-2 ]
Enumeration
- Easily and quickly ideate synthetically-tractable compounds with the new PathFinder and reaction-based enumeration workflows [ 2018-2 ]
- Plan enumeration route using synthetically-reasonable reaction paths to create a user-provided molecule by PathFinder
- Perform R-Group enumeration, Core Hopping and exhaustive enumeration using single reactions, sequential reactions, or combinatorial enumeration
- Utilize default set of common reactions encoded in RDKit Reaction Smarts without any further configuration or define your own reactions in the 2D reaction sketcher
- Filter reagents and enumerated products by physiochemical properties such as logP, PSA, hydrogen-bond counts, and molecular weight
- Employ default reagent libraries culled from eMolecules building blocks or generate custom reagent libraries by SMARTS
- An easy to use interface in Maestro guides users through the reaction-enumeration process
- Filter R-Group libraries by fragment properties [ 2018-2 ]
- Hit expansion workflow now 30x faster [ 2018-2 ]
AutoQSAR
- Define categories for categorical model creation using strings, integers, or real numbers [ 2018-2 ]
Quantum Mechanics
- Novel selection of atomic parameters in the implicit solvation PBF model makes results insensitive to the choice of the Lewis structure [ 2018-2 ]
- Decompose molecular polarizabilities into atomic polarizabilities [ 2018-2 ]
Binding Pose Metadynamics
- Identify low RMSD, top-ranked poses for membrane-bound proteins with binding pose metadynamics [ 2018-2 ]
Virtual Screening Workflow
- Define ligand core constraints by maximum common substructure [ 2018-2 ]
Workflows & Pipelining
- Glide ligand docking node has an updated configuration panel [ 2018-2 ]
- New Reaction-based enumeration node (Labs category) [ 2018-2 ]
- Switch to KNIME 3.5.3 [ 2018-2 ]
- Get Help node has a Help option field and is more robust [ 2018-2 ]
Scripting
- Upgraded to Python 3 [ 2018-2 ]