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 Suites 2017-4 | 14.1 GbSchrödinger, 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/molMolecular 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 transformationsAcids, 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 HTSEmpirical 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 SuitesVersion:2017-4Supported Architectures:32bit / 64bitLanguage:englishSystem Requirements:PC / MacOsx / LinuxSupported 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 SP2Size:14.1 Gb