Schrödinger Suites 2018-1

Schrödinger, LLC. pleased to announce Schrödinger software release 2018-1. This quarterly release includes usability improvements and performance enhancements across all of our software. New tutorials are also available on our Training Page covering FEP, biologics, homology modeling, and many more topics.

What's new in Schrödinger software release 2018-1:

Maestro Graphical Interface
- Easily control displayed properties in the Project Table through the improved property tree [ 2018-1 ]
- Edit titles in the favorites toolbar [ 2018-1 ]
- Interactively adjust ring conformations [ 2018-1 ]
- Find core Maestro features such as the Surface and Hydrogen Bond panels in the Task tool [ 2018-1 ]
- Support for Mac trackpad gestures, including zoom and Z-rotation [ 2018-1 ]
- Optionally deactivate predictive highlighting [ 2018-1 ]
- Control grid extent beyond selected atoms in calculation of PB electrostatic surfaces [ 2018-1 ]
- Optionally specify decimal precision for atom labels [ 2018-1 ]
- Several new Academy tutorials included [ 2018-1 ]
FEP+
- Optionally specify custom Hot Region in interface [ 2018-1 ]
. Separately control receptor and ligand atoms
. QuickView to show hot atoms for solvent and complex legs
- Examine edge analysis for covalently-bound protein-ligand systems [ 2018-1 ]
- Report steric clashes with water molecules in ligand health assessment [ 2018-1 ]
- Export FEP+ results into an Excel workbook for further analysis [ 2018-1 ]
- Export FEP+ results into LiveDesign [ 2018-1 ]
- New Academy tutorial added to documentation [ 2018-1 ]
Molecular Dynamics
- Improved membrane relaxation protocol [ 2018-1 ]
AutoQSAR
- Easily build and apply deep learning models using our TensorFlow-based DeepChem integration [ 2018-1 ]
. Ideal for modeling large datasets up to hundreds of thousands of compounds
Workflows & Pipelining
- Includes the latest version of KNIME (v3.5) [ 2018-1 ]
- New Bioisoster replacement node [ 2018-1 ]
- New Quick form nodes supported in KNIME workflows in Maestro [ 2018-1 ]
- New workflow examples for Antibody building and Sequence converter [ 2018-1 ]
- Improved responsiveness of many panels on Windows [ 2018-1 ]
- Improved speed of 2D renderer [ 2018-1 ]


About Schrödinger software Schrödinger 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: 2018-1
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: 16.3 Gb