Delta2D combines fast visual analysis, exceptionally reliable spot matching and quantitation as well as versatile tools for sorting, filtering and annotating spot data in one easy to learn application. With Delta2D's unique combination of powerful features, e.g. the SmartVectors™ Technology, and ease of use you will extract more information from your gels – in a fraction of the time needed by traditional packages. Statistical analysis becomes most reliable since you can easily achieve full expression profiles without missing values using our 100% Spot Matching approach.

CompuDrug is a niche software corporation which has been specializing in developing and generating ADME and drug discovery software for the past two decades.

Since 1983, CompuDrug has been focussing on ADME prediction and physicochemical data calculation for drug discovery.

Major pharmaceutical, biotechnological and agrochemical research firms, as well as a large number of universities and governmental institutes throughout the world use CompuDrug softwares in their daily research and developmental practices to accelerate their drug and agrochemical discovery processes and to support regulatory or environmental decisions.

CODESSA 是佛罗里达大学开发的计算化学多元定量结构活性性质的统计分析和预测程序。它是一个高级的，具有全面描述符的定量构效关系（QSAR）和定量构性关系（QSPR）程序，该程序将AMPAC 和其它QM 程序与实验数据关联在一起。这些程序一起，使得研究者能回答一些重要的问题。无论在学术领域还是在商业领域，一些已经发表的文章显示了。

CODESSA 描述符选择对话框

CODESSA 实验数据和计算数据的比对图

CODESSA 主要功能

1. 计算几何、拓扑、量子化学和电子参数等数百种描述符
2. 计算电子分子轨道和有机分子中的能级
3. 计算预测如气相色谱的保留顺序
4. 计算聚合物的玻璃化温度
5. 计算临界胶束浓度，毒性，沸/熔点，以及闪点等性质

ADMEWORKS Predictor is a high-speed virtual (in silico) screening system intended for simultaneous evaluation of the ADMET properties of compounds. It complements existing in silico technologies for evaluating pharmacological properties. Simultaneous evaluation of the pharmacological as well as the ADMET properties of compounds is useful in the discovery phase to produce balanced quality hits, and also in the lead optimization phase to lessen the occurrence of faulty leads. ADMEWORKS Predictor also makes it possible to prioritize while simultaneously evaluating these properties. By freely ranking the properties according to their relative importance, ADMEWORKS Predictor allows for a more focused screening of compounds, stressing only the properties that are of highest interest.

ADMEWORKS Predictor seamlessly integrates with ADMEWORKS ModelBuilder (optional product), which allows creation of customized models to be used for the prediction of compound properties. ADMEWORKS ModelBuilder is a tool dedicated to the building of mathematical models that can later be used for predicting various chemical and biological properties of compounds. A set of data on molecular structures and their respective experimental values of the property of interest is a prerequisite for every model building. Two types of models can be built using systems: Qualitative (Discriminant Function) and Quantitative (Multiple Linear Regression).

ADMEWORKS Predictor also provides support for legacy systems and models through a comprehensive interface, and is highly scalable as it allows integration with other third party computational tools.

Cell Illustrator is a software tool that enables biologists to draw, model, elucidate and simulate complex biological processes and systems. It has outstanding drawing capabilities, moreover it allows researchers to model metabolic pathways, signal transduction cascades, gene regulatory pathways as well as dynamic interactions of various biological entities such as genomic DNA, mRNA and proteins.

Cell Illustrator models are used to visualize biological pathways, interpret experimental data and test hypotheses. In addition, it provides researchers with model diagrams of publication quality and simulation result charts.

LigandScout是一个药物研究软件工具，用三维的受体、底物构建药效团模型，结合虚拟筛选，是基于结构药物设计必不可少的工具，它使研发人员能够快速、透明地从药物的高分子/配合物结构中获得三维药效团，这一切完全实现了自动化。 支持各种常见的药效格式，能够保证最大程度的筛选间的互操作性。

LigandScout具有功能齐备的图形用户介面，多重undo-level特性，使得活性部位与药效团的研究、建立变得更精细、更有效率，过程更加透明。 结合活性位点分析，以药效团為基础的调准和创建共有特性的药效团得以设计，成为了结合虚拟筛选的，基于结构的药物设计中必不可少的工具。

用三维模型高分子 / 配合物构建药效团模型结构数据工具软件

ChemOffice 介绍：
This ultimate chemistry suite includes ChemBioDraw Ultra 12.0, MNova Std/Lite,
ChemScript Pro 12.0, ChemBio3D Ultra 12.0, ChemBio3D interfaces to Schrödinger’s Jaguar
and Gaussian, GAMESS Pro 12.0, MOPAC 2009, ChemBioFinder Ultra 12.0, ChemBioViz Pro
12.0, STATISTICA Base, E-Notebook Ultra 12.0, ChemDraw/Excel and CombiChem/Excel,
the ChemDraw and Chem3D ActiveX Pro Plugins & Controls, as well as the ChemINDEX
(Index, RXN, NCI & AIDS) databases and a 1-year complimentary subscription to ePub.

包含模块：

ChemBioDraw Ultra 12.0
This ultimate chemistry and biology drawing application delivers all of the industry
leading drawing, publishing and analytical features in ChemDraw combined with the biology
features in BioDraw, providing a complete solution for both chemical structure drawing and
analysis and biological pathway drawing.
ChemDraw/Excel Pro 12.0
ChemDraw/Excel allows the user to create chemically knowledgeable spreadsheets
within the familiar Microsoft Excel environment. You can build and manipulate chemical
structures within Excel, compute chemical properties and perform database searches.
ChemNMR Pro 12.0
ChemNMR can be used to accurately estimate 13C and 1H (proton) chemical shifts. The
molecule and the spectrum appear in a new window. The chemical shifts are displayed on the
molecule and the spectrum is linked to the structure so that clicking on a peak in the
spectrum highlights the related fragment on the molecule.
Struct=Name Pro 12.0
Generate systematic names for chemical structures with support for the
Cahn-Ingold-Prelog rules for stereochemistry. Struct = Name produces names from
structures and structures from names. Chemical naming includes support for many more
types of compounds, including charged compounds and salts, highly symmetric structures,
many types of inorganic and organometallic compounds, and others. This product is
ChemDraw Std plus the Struct = Name feature.
ChemBio3D Ultra 12.0
This ultimate application for desktop molecular modeling and state-of-the-art protein
visualization is designed for both Chemists and Biologists. Visualize detailed 3D
protein-ligand complexes and DNA structures using open GL graphics and stereo hardware
and display and analyze Hydrogen bonds and partial surfaces. Build small molecules using
the ChemDraw interface and see the 3D structure appear simultaneously, perform basic
Molecular modeling computations such as Alignment, Stochastic conformational sampling,
Dihedral driver, MM2 experiments, Molecular Mechanics with support for MMFF94.and
Dynamics. Perform ab initio and semi-empirical calculations, and predict and visualize NMR,
IR and Raman spectra with interfaces to MOPAC, Jaguar GAMESS and Gaussian.
ChemBioViz Pro 12.0
ChemBioViz Pro is a rich toolkit for visualizing numeric data right in ChemBioFinder.
Calculate and display structure activity relationships, clustering relationships, and statistical
data, including histograms, scatter, logarithmic plots, dendrograms. Descriptive statistics
include minimum, maximum, mean, median, standard deviation and more. Create
Compound Profiles and visually compare and rank structures based on values of selected
properties and the cost profile associated with each property. Now create plots within
ChemBioFinder sub-forms!
ChemBioFinder Ultra 12.0
ChemBioFinder Ultra is the ultimate database management system for chemical
structure and information databases. Browse, create, search, and update local or enterprise
(Oracle) databases with structural, numeric, and text data via user-customizable forms,
including structural, sub-structural, and 3D structural queries, as well as linking to related
data in sub-forms. Calculate values for physical properties view and edit structures in a
variety of modes, automatically create databases and forms for imported data, export and
print. Easily manage saved queries, access favorite databases, and view database structure
via the dockable Explorer Window. Features include the ability to perform R-Group Analysis,
read Graphic Files from the database, Python programming and improved Tautomeric
searching. ChemBioFinder Ultra adds CS Oracle Cartridge support and 3D searching to
ChemBioFinder Pro.
E-Notebook Pro 12.0
E-Notebook Pro allows users to maintain configurable lab journals with pages from
ChemDraw, Microsoft Word, Excel, PowerPoint and spectral software. Search by structure
and text, Draw reactions in ChemDraw. E-Notebook performs perform stoichiometric
calculations dependant upon the reaction and other entered parameters. Retain a complete
Audit trail of experiments at each save, including username and timestamp, share prewritten
protocols that automatically add data from experiments using AutoText. New features
include offline mode, full text search, and batch explorer.
ChemScript Pro 12.0
ChemScript allows users to perform multiple calculations or manipulations on chemical
structures in batch mode up to 10,000 operations per day. Enforce structure orientation,
perform template-based normalization, salt-stripping, generate canonical codes (molecular
fingerprints), perform file format conversions and more.
GAMESS Pro 12.0
Perform ab initio calculations, and predict and visualize NMR, IR and Raman spectra with
the interface to GAMESS
Mnova Lite
MestRe Nova Std is a 1D only application for data processing, visualization and analysis
of NMR data. The program provides a variety of conversion facilities for most NMR
spectrometer formats and includes all the conventional processing, displaying and plotting
capabilities of an NMR program, as well as more advanced processing techniques. MestRe
Nova Std/Lite is a 1D only version of MestRe Nova which offers the user basic processing and
analysis capabilities. The full version of MestRe Nova (MNova, MestReNova) is available
through either the CambridgeSoft online store or directly through MESTRELAB RESEARCH.
ChemDraw ActiveX/Plugin Pro 12.0
This premier ActiveX Control/Plugin allows you to query online databases and view &
publish online structures. This installer will automatically install the necessary Plugin or
ActiveX controls based on your web browser(s).
It adds save and print abilities to ChemDraw ActiveX/Plugin Net.
Chem3D ActiveX Pro 12.0

包含数据库：
ChemACX: Personal Internet Edition: One Year Subscription
ChemACX is a comprehensive online catalog containing current product information from
500 leading chemical supplier catalogs. ChemACX provides rapid ordering information for
over 450,000 unique chemical substances (13,375 new!), over 1,082,000 products, and is
updated quarterly.* The current update has seen 57% of its products updated and 60% of its
individual Skus updated.
ChemINDEX & NCI: Personal Internet Edition: One Year Subscription
With no ads, more hits, NCI data and the ability to export your hit list, ChemINDEX adds
professionalism to the free ChemFinder.Com database. All this while keeping the excellence
you expect: physical properties, links to additional chemical information, and links to
ChemACX.Com.
Ashgate Drugs 2.1 Personal Internet Edition: One Year Subscription
特点：
ChemOffice Ultra 2010 features now available:
• E-Notebook
o Offline mode -- work offline and sync later
o Full text search -- search contents of collections, documents, and
styled text fields
• ChemBioDraw
o Sequence Tool with disulphide bonds, sequence wrapping and shaping
o Struct>Name enhanced support for fused and bridged ring systems
o Name>Struct ambiguous name recognition
o Documents can contain over 16 million colors
• ChemBio3D
o Stochastic conformational sampling
ChemOffice Ultra 2010 adds ChemBioFinder Ultra, CombiChem
ChemOffice Ultra 2010 adds ChemBioFinder Ultra, CombiChem/Excel,
ChemBio3D interfaces to Schrödinger’s Jaguar and Gaussian, GAMESS, MOPAC
2009, and a 1-year complimentary subscription to ePub to the ChemOffice Pro
2010 suite.
(W = Windows Only)

系统要求：
Windows 2000 SP4 (NOT supported for E-Notebook in ChemBioOffice 2010),
XP Pro SP2 (32 bit only), Vista Business and Ultimate (32 bit only); Windows 7
Professional and Ultimate 32 bit, Windows 7 Professional and Ultimate 64 bit
(NOT supported for ChemFinder for Office, BioAssay; see Compatibility page for
more details) ; MS Office 2000 (NOT supported by ChemDraw for Excel and
Combi for Excel add-ins or E-Notebook in ChemOffice 2010), MS Office XP, MS
Office 2003, MS Office 2007

您只需简单输入您潜在药物的结构信息，就能直接获得该潜在药物的物理、化学、药效学、药代动力学、环境性能等方面的参数，以保证您潜在 药物的风险降到最低！该预测系统涵盖了抗抑郁、抗炎、抗癌、抗菌、抗白血病、抗缺血、抗惊厥、阿尔茨海默氏症、肥胖与糖尿病等目前热点研究 领域，为您的新药研究提供预测功能，以降低您在新药开发中的成本。

GOLD是一个计算大分子与小分子结合模式的分子对接程序，是Sheffield大学，laxoSmithKline公司和CCDC协作的产物。因其准确性和可靠性在分 子模拟圈内评价很高。GOLD的遗传算法最适合虚拟筛选和并行计算。目前发布的版本可在商业的PC GRID系统上使用。它采用遗传算法（GA）进行蛋 白-配体对接；对接时配体完全柔性和蛋白部分柔性；能量函数部分依赖于来自CSD数据库的构象和非键接触；打分函数有GoldScore、ChemScore和用 户自己定义的打分函数；多种限制选项；对接结果后处理工具：SILVER；自动考虑活性口袋内结合的水分子；改进的处理金属配位结构方法；对特 别的配体自动衍生GA设置。

来自欧洲最完美的跨平台的化学资讯，反应分析，资料库处理系统，它有一系列以java为平台的化学信息学的软件。比如Marvin系列可以看结构，画3D结构并搜索，还可以预测很多分子结构特性，比如logP，logD。JChem系列产品则可以来对分子数据库进行操作。Screen系列能进行3D QSAR搜索。ChemAxon在为生物科技，制药及农用化学品产业提供化学信息软件研发平台及应用上是一个行业领先者。其在结构可视化，搜索和管理，性能预测，虚拟合成，筛选和药物设计上拥有核心能力，专注于同用户和软件可移植性的积极互动，创造强大并且经济的平台解决方案和程序界面，实现更为有效的现代化学信息学和化学交流。