Schrödinger Suites 2017-4

Schrödinger, LLC. pleased to announce Schrödinger software release 2017-4. This quarterly release includes usability improvements and performance enhancements across all of our software.

What's new in Schrödinger software release 2017-4:

Maestro Graphical Interface
- Build peptides from sequence [ 2017-4 ]
- Simplified Pose Viewer Panel [ 2017-4 ]
- Control data precision when exporting to spreadsheet [ 2017-4 ]
- Simplified project history panel [ 2017-4 ]
- Greater control over auto-incrementing of job names [ 2017-4 ]
- Option to deselect duplicate values in the project table [ 2017-4 ]
- Improved speed of trajectory viewer up to 2x [ 2017-4 ]
- Trajectory viewer now honors Workspace ribbon changes [ 2017-4 ]
- Option to create generalized custom sets from structure hierarchy [ 2017-4 ]
FEP+
- Predict relative binding affinities for reversible covalently-bound ligands using the FEP+ Panel [ 2017-4 ]
. Automatic detection of covalently-bound ligands
. Generate and edit FEP maps
. Supports membrane-bound proteins such as GPCRs
- Improved throughput of FEP subjobs by 25-30% [ 2017-4 ]
- Several FEP+ Panel improvements [ 2017-4 ]
. Annotate experimental values as being at the top/bottom of the assay
. Display representative structure/trajectory pairs for each edge in Maestro
. Enhanced sampling of asymmetric substituted rings with SMARTS pattern defined custom core
. Speed map generation by using multiple CPU cores
. User warned when Bennett Error exceeds 0.4 kcal/mol
Molecular Dynamics
- Radial distribution function (RDF) calculations can now be submitted to a remote server via Job Control [ 2017-4 ]
Macrocycles
- New Macrocycle Conformer Stability Panel performs high-throughput screening of macrocycle linkers to identify those leading to a similar binding pose a known active ligand [ 2017-4 ]
Pharmacophore Modeling
- Automatically or manually align pharmacophore hypotheses and all associated information such as screened ligands and excluded volumes [ 2017-4 ]
Enumeration
- Perform bioisostere replacements [ 2017-4 ]
. Employs a set of 233 transformations
Acids, esters, t-butyl, carbonyls, amides, phenyls, and more
. Easily modify or add to default bioisosteres encoded as Reaction SMARTS
. Specify immutable moeity where no isostere replacement is performed
- Perform analog-by-catalog searches with new Hit Expansion panel [ 2017-4 ]
. Fast follow-up of hits from virtual screening or HTS
Empirical and QM-based pKa Prediction
- Employ weighted pKas through recognition of functional groups in Jaguar pKa [ 2017-4 ]
Quantum Mechanics
- Compute anharmonic vibrational frequencies [ 2017-4 ]
- Compute Huang-Rhys factor [ 2017-4 ]
- New QM Conformer and Tautomer Predictor interface [ 2017-4 ]
Protein Preparation
- Improved usability of Protein Reliability Report Panel [ 2017-4 ]
Workflows & Pipelining
- Change KNIME preferences and other option passed when opening from Maestro [ 2017-4 ]








About Schrödinger software Schrodinger Software provide accurate, reliable, and high performance computational technology to solve real-world problems in life science research. It can be used to build, edit, run and analyse molecules.

The Schrödinger-Suite of applications have a graphical user interface called Maestro. Using the Maestro you can prepare your structure for refinement.

The following products are available: CombiClide, ConfGen, Core Hopping, Desmond, Epik, Glide, Glide, Impact, Jaguar ( high-performance ab initio package), Liaison, LigPrep, MacroModel, MCPRO+, Phase, Prime, PrimeX, QikProp, QSite, Semi-Empirical, SiteMap, and Strike.
Jaguar: is an ab initio quantum chemistry software package developed by Schrodinger. It is rather fast, and has an extensive list of features. Some simple tasks (HF and DFT optimizations and closed-shell MP2 energies) can be performed in parallel. Jaguar can be used using a graphical user interface (see below) or by command line.
MacroModel: is a molecular modeling software package allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of molecules in vacuo or in solution, and to display and examine graphically the results of the modeling calculations.

About Schrödinger, LLC Schrödinger, LLC provides scientific software solutions and services for life sciences and materials research, as well as academic, government, and non-profit institutions around the world. It offers small-molecule drug discovery, biologics, materials science, and discovery informatics solutions; and PyMOL, a 3D molecular visualization solution. The company was founded in 1990 and is based in Portland, Oregon with operations in the United States, Europe, Japan, and India.

Product: Schrödinger Suites
Version: 2017-4
Supported Architectures: 32bit / 64bit
Website Home Page : www.schrodinger.com
Language: english
System Requirements: PC / MacOsx / Linux
Supported Operating Systems: Windows 7even or newer / macOS 10.12 or Mac OS X 10.10 - 10.11 / RedHat Enterprise Linux (RHEL) 6.7-6.9, 7.2-7.3, CentOS 6.7-6.9, 7.2-7.3, Ubuntu 14.04 LTS, and 16.04 LTS, SUSE: SLES 12 SP2, SLED 12 SP2
Size: 14.1 Gb