Software Suite Releases
Software Releases
Maestro Graphical Interface
- Simultaneously display several molecular dynamics frames in the trajectory viewer for visual inspection [ 2019-1 ]
- Support for loading and display of (Gaussian) Cube format volume files [ 2019-1 ]
- Streamline molecule modification using new “recent” section of 3D fragment builder [ 2019-1 ]
- Control over whether peptide fragments are capped when building polypeptides [ 2019-1 ]
- Calculate atomic and residue-based SASA directly in Maestro and use them for atom/residue selection [ 2019-1 ]
FEP+
- Support of multiple SMARTS selection for custom core setup in FEP+ panel [ 2019-1 ]
- Option to include protein sidechain only in REST region [ 2019-1 ]
- Edge convergence classifier in FEP+ panel [ 2019-1 ]
- Edit experimental binding affinity in pKi in overview tab of FEP+ panel [ 2019-1 ]
- Display correlation plot in pKi unit in FEP+ panel [ 2019-1 ]
- Include experimental ΔG errors in FEP+ panel [ 2019-1 ]
Molecular Dynamics
- Run Desmond minimizations on GPUs [ 2019-1 ]
- Optionally run membrane relaxation protocol in Desmond panels for systems containing lipids [ 2019-1 ]
Shape Screening
- New GPU Shape for extremely rapid, GPU-accelerated 3D shape-based screening [ 2019-1 ]
- Very quickly screen very large virtual libraries of hundreds of millions to billions of compounds in 3D
- GPU Shape designed for today’s HPC setups including cloud
- No need for high-memory servers. Shape data is streamed as read from system to GPU memory
- Distribute GPU Shape screens across multiple GPUs in a cluster for near linear speedup
- Generate shape data file ready for GPU shape processing from structures and/or conformers in Maestro, SDF, SMILES, or Phase databases
- Easily employ one or more probe molecules in a single calculation
- Generate 3D aligned structures to probe molecules or a CSV file of similarities to probe molecules
- Support for Pharamacaphore, Macromodel atomtype, and element-based sphere definitions
Enumeration
- Enable partial occupancy when performing R-group enumeration with the same substituent at multiple sites [ 2019-1 ]
- New druglike property filter defaults for Pathfinder and Reaction-based enumeration [ 2019-1 ]
Core Hopping
- Control core hopping attachment atom element, hybridization and charge [ 2019-1 ]
AutoQSAR
- Users can specify a maximum training time for DeepAutoQSAR [ 2019-1 ]
- DeepAutoQSAR now performs automatic meta-parameter optimization [ 2019-1 ]
- DeepAutoQSAR has a new file format that will be forward-compatible across releases [ 2019-1 ]
Quantum Mechanics
- Three PCM implicit solvent models [CPCM, COSMO, and SS(v)PE] are available in the Jaguar panels [ 2019-1 ]
- New workflow qm_descriptors.py generates a wide range of QM descriptors for QSAR and ML models [ 2019-1 ]
- Jaguar input file now supports comments [ 2019-1 ]
Workflows & Pipelining
- Includes the latest version of KNIME (v3.7) [ 2019-1 ]
- New Conformer and tautomer prediction node [ 2019-1 ]
- New Semiempirical NDDO node [ 2019-1 ]
- Shape screening node can now run on GPUs for significant speed increases [ 2019-1 ]
- New AutoQSAR model writer node [ 2019-1 ]