Schrödinger Suites 2018-1 Win/Mac/Linux

Schrödinger Suites 2018-1新版发布！

Schrödinger提供致力于解决药物研究中挑战的完整软件套装。对于以结构为基础的药物设计，Prime是一款精确蛋白质结构预测软件包；Glide执行准确，迅速的配体-受体对接；Liaison预测结合与亲和力；QSite用来研究蛋白质活性区域内的反应机制；Schrödinger还提供Phase用于作基于配体的药效建模，QikProp用于候选药物的ADME性状预测。另外，LigPrep是一款用于深度计算机分析配体库准备的快速2D至3D转换程序。最近，Schrödinger还引入CombiGlide用于焦点库设计，引入Epik对生物环境中的配体质子化状态做精确枚举。 此外，Schrödinger还提供利用计算化学最新技术的产品。Jaguar，高性能初始量子力学组件，MacroModel，分子模拟领域最受信赖的名字，已经广泛地应用于从材料到生命科学等全面的化学研究中。Strike是一款用于检查组织性能关系的化学方法统计程序包。 Maestro是所有Schrödinger计算机程序的用户接口，提供提供强大、充分集成的分子的显现和分析环境

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 : http://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

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