Schrödinger Suites 2017-4 Win/MacOsx/Linux

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 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 ]

Product: Schrödinger Suites
Version: 2017-4
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: 14.1 Gb

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