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Schrödinger Suites 2017-4 Win/MacOsx/Linux

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Schrödinger Suites 2017-4

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


Suites 2017-4 | 14.1 Gb

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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网友最新评论 (1)

  1. 一直想找个MAC版的,之前有个版本patch没成功,这个版本有安装成功的嘛?谢谢
    songjiapo2周前 (12-03)