CambridgeSoft Desktop Software

ChemBioOffice Ultra 2008 (W)

This ultimate chemistry & biology suite is designed to meet the needs of both chemists and biologists. ChemBioOffice 2008 includes ChemBioDraw Ultra 11.0, MestReC Std, ChemScript Pro 11.0, ChemBio3D Ultra 11.0, Chem3D interfaces to Schrödinger’s Jaguar and Gaussian, GAMESS Pro 11.0, ChemFinder Ultra 11.0, with support for Oracle, ChemBioViz Ultra 11.0, BioAssay Ultra 11.0, Inventory Ultra 11.0, E-Notebook Ultra 11.0, ChemDraw/Excel, and CombiChem/Excel, the ChemDraw and Chem3D ActiveX Pro Plugins & Controls, as well as a collection of databases: ChemINDEX (Index, RXN, NCI & AIDS) and 1-year subscriptions to ChemACX and ePub. ChemBioOffice Ultra 2008 adds the BioAssay and Inventory applications, ChemBioViz, ChemFinder support for the CS Oracle Cartridge, and a 1-year subscription to ChemACX to the ChemOffice Ultra 2008 suite. *(W = Windows Only)

Applications Included

• ChemBioDraw Ultra 11.0
  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. ChemBioDraw Ultra Chemical structure analysis tools include 13C and 1H NMR prediction with peak splitting and highlighting, Struct<=>Name, ChemDraw/Excel, Stoichiometric analysis., Property predictions Live-Linked to the structure, a Live-Linked Database Gateway, Fragmentation tools, a TLC plate drawing tool, 3D structures live-Linked to the 2D structure and more! ChemBioDraw also offers a number of customization options such as custom Nicknames, Templates, HotKeys and even newly added ChemBioDraw Themes. Biological pathway drawing elements include membranes, DNA, enzymes, receptors, and reaction arrows. tRNA, Ribosomes, Helix Proteins, Golgi Bodies, G-Proteins, Immunoglobins, and
• ChemFinder Ultra 11.0
  ChemFinder 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. New features include the ability to perform R-Group Analysis, read Graphic Files from the database, Python programming and improved Tautomeric searching. ChemFinder Ultra adds CS Oracle Cartridge support and 3D searching to ChemFinder Pro.
• ChemBio3D Ultra 11.0
  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, 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.
• Struct=Name Pro 11.0
  Struct⇔Name contains the leading comprehensive methods for converting chemical structures into chemical names and names to structures. It can be used for many types of compounds, including charged compounds and salts, highly symmetric structures and many other types of inorganic and organometallics.
• ChemNMR Pro 11.0
  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.
• ChemDraw/Excel Pro 11.0
  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.
• CombiChem/Excel Pro 11.0
  Build combinatorial libraries in Microsoft Excel using reagents selected by ChemFinder.
• Inventory Ultra 11.0
  Inventory Ultra provides a complete desktop tool for tracking and organizing storage of chemical and biological entities. Inventory uses a cascading location model which allows users to define the granularity of the locations of their inventory items. Individual containers can be checked in or out or moved by users. Inventory Ultra also offers support for Audit Trails, Bar-coding, Duplicate checking, Role based security and access to Material Safety Data sheets (MSDS). Integration with the ChemACX database allows users to use Inventory Ultra with their purchasing process. ChemACX boasts an impressive list of major suppliers, from Alfa Aesar and Aldrich, to TCI and Zeneca with hundreds in between.
• -E-Notebook Ultra 11.0
  E-Notebook Ultra 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 and 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.
• BioAssay Ultra 11.0
  BioAssay Ultra supports the quick set-up of biological models, and a flexible data table structure allows users to define the observables and calculations to model any experiment. Defined calculations are performed on any imported data automatically and can be fit to user-defined curves. Validate or invalidate data after import. BioAssay Ultra supports both plate based and non-plate based assays, helping scientists integrate chemical and biological data for enhanced research management.
• ChemBioViz Pro 11.0
  BioViz Pro is a rich toolkit for visualizing numeric data right in ChemFinder. Calculate and display structure activity relationships and statistical data, including histograms, scatter and logarithmic plots. 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 ChemFinder sub-forms!
• MestReC Std
  MestRe-C 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. MestReC Std is a 1D only version of MestReC which offers the user basic processing and analysis capabilities. The full version of MestReC is available through either the CambridgeSoft online store or directly through MESTRELAB RESEARCH.
  
• ChemScript Pro 11.0
  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.
• ChemDraw ActiveX/Plugin Pro 11.0
  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 11.0
  This premier ActiveX Control/Plugin allows you to view & publish online structures in 3D. This installer will automatically install the necessary Plugin or ActiveX controls based on your web browser(s). It adds save and print abilities to Chem3D ActiveX/Plugin Net.
• GAMESS Pro 11.0

Databases Included

• ChemINDEX Ultra 10.0 DVD Edition
  This premier collection of databases is an extensive chemical reference library for Windows. It includes ChemINDEX 8.0, ChemRXN 8.0, and NCI & AIDS data on a DVD, with ChemOffice Net software.
• ChemACX Personal Internet Edition: One Year Subscription
  
• Ashgate Drugs 2.1 Personal Internet Edition: One Year Subscription

Applications Features

(W) - Feature available on Win only

BioDraw

• Annotations
  Store annotations for each element in your drawing. Annotation data ranges from manually entered text to attached documents, literature references or links.
• BioArt
  A ChemDraw palette of customizable common biochemistry symbols including membranes, cellular structures and more.
• Drawing Elements
  Draw with common pathway elements such as membranes, DNA, enzymes, receptors, and reaction arrows. tRNA, Ribosomes, Helix Proteins, Golgi Bodies, G-Proteins, Immunoglobins, Mitochondrion and more!
• Integration
  BioDraw works seamlessly with your other desktop programs so you can use your pathways in presentations and publications.
• Pathway Diagrams
  BioDraw includes drawing tools specifically designed for pathway diagrams; you can create beautiful pathway diagrams in a matter of minutes.
• Plasmid Map Tool
  Create a plasmid map entering the number of base pairs in the plasmid map and specifying ranges for regions and locations and labels for markers.
• Rotation & Integration
  Rotate BioDraw objects and combine them with chemical structures.

BioViz

• BioViz
  The bio visualization add-on to ChemFinder allows you to create graphical representations of ChemFinder databases in order to identify trends and correlations within subsets of your data.
• Compound Profiles
  (W) Visually compare and rank structures based on values of selected properties and the cost profile associated with each property.
• Plotting
  (W) Plot one or two variables with a variety of plotting options. Hover over a point to view the corresponding chemical structure. Filter displayed points by any numeric variable using a slider control.
• Plotting: Statistical Analysis and Customization
  (W) Perform statistical analyses and display the results on the plot, modify the shape and color of plot points, add comment boxes, change axis label text and background color.
• Plotting: Subform Plots
  (W) Include miniature plots inside subform boxes for quick visualization of subform data on a per-compound basis.

Chem3D

• 3D Glasses
  (W) Included glasses provide enhanced stereo-mode with depth shadings to give realistic 3-dimensional quality to all Chem3D renderings. (Included in CD-ROM purchases only.)
• Automatic Overlay
  (W) Select multiple molecules and let Chem3D automatically align them with a target molecule.
• ChemDraw LiveLink
  (W) Simultaneous 2D & 3D editing! Draw structures using a ChemDraw window embedded in the Chem3D application. This powerful feature adds a 2D view that is always in-sync with the 3D view.
• ChemProp
  (W) Advanced property parameter including BP, MP and more.
• CLogP
  (W) CLogP property server provides the latest methodology for calculationg n-octanol/water partition coefficients.
• Dihedral Driver
  (W) New conformational analysis tool allows the generation of MM2 energy plots.
• Enhanced Graphics
  (W) Chem3D uses openGL to provide high quality graphics display.
• Formal Charges
  (W) Assign Formal Charges to Atoms and Chem3D will generate delocalized charges automatically.
• GAMESS Interface
  (W) Chem3D interface to GAMESS.
  (Note: GAMESS application is required. See applications included section to clarify.)
• Gaussian Interface
  (W) Chem3D interface to Gaussian.
  (Note: Gaussian application is required. See applications included section to clarify.)
• Group Labels
  (W) Display group labels in the Chem3D model view.
• Hydrogen Bonds
  (W) Automatically display hydrogen bonds in the 3D view!
• Kekule / Delocalized Display Mode
  (W) Toggle between dashed line and alternating single-double bond representation of delocalized and aromatic bonds.
• MM2
  (W) Built in support for MM2 to generate realistic 3D structures.
• MMFF94
  (W) MMFF94 is a molecular mechanics force-field that supports both organic molecules and biopolymers. MMFF94 force field provides a richer set of atom types than MM2.
• Model Explorer
  (W) Hierarchical tree-control for exploring the structure of large models. Import a PDB file and examine chains, groups, and ligands. This new feature gives fine-grained control.
• Molecular Modeling & Dynamics
  (W) Workstation quality molecular modeling.
• MOPAC Interface
  (W) Chem3D interface to MOPAC. (Note: MOPAC application is required. See applications included section to clarify.)
• Partial Surfaces
  (W) Generate and display partial surfaces for protein active sites.
• PowerPoint
  (W) Embed Chem3D models in PowerPoint files. Rotate and zoom Chem3D models while giving a presentation.
• Schrödinger Jaguar Interface
  (W) Chem3D interface to Schrödinger Jaguar, an ab-initio calculation package. (Note: Jaguar application is required. See applications included section to clarify.)
• Spectrum Viewer
  (W) Display spectral calculation results from Jaguar, Gaussian, and GAMESS as a graphical display in a separate window.
• Stereo Hardware Support
  (W) Use Chem3D with a variety of stereo monitors, shutterglasses, & other hardware to provide a true 3-dimentional modeling experience.
• Structure Browser
  (W) Allows users to easily scroll through a collection of small molecules and compare their structures and properties.

ChemDraw

• ActiveX Edit in ChemDraw
  Edit your document using your installed version of ChemDraw, rather than your ActiveX, providing greater screen real estate for editing, and also access to the full range of ChemDraw capabilities.
• Annotations
  Store annotations to include additional reference data for each structure or object in your drawing. Annotation data ranges from manually entered text to attached documents, literature references or links.
• Atom Numbering
  Add sequential numbering indicators to atoms in a structure.
• BioDraw
  Draw biological pathways.
• Chem3D LiveLink
  (W) See what structures look like in 3D in a floating window and open Chem3D with a single click from within ChemDraw.
• ChemDraw/Excel
  (W) Use Excel to organize and analyze your chemical data.
• Chemical File Format
  Reading & writing of chemical file formats including spectra & reactions.
• Chemical Warnings
  Mouse-over red box to read error description.
• CLogP
  CLogP/CMR provides the latest methodology for calculationg n-octanol/water partition coefficients and molar refractivity.
• Color Faded Shapes
  Shapes can now be filled with a faded color.
• Custom Templates & Nicknames
  Ability to create & edit templates & nicknames.
• Database LiveLink
  Search CambridgeSoft databases for chemical structures in real time as you draw.
• Expand Generic Structure
  Generate multiple structures from an "abbreviated" generic structure.
• Floating Character Map
  Add special characters from any font instantly to any ChemDraw document.
• Floating Periodic Table
  Element information available at all times with floating periodic table on the desktop.
• Freehand Drawing Tool
  Use the mouse or other pointing device to draw freehand shapes using this intuitive drawing tool.
• Graphic Display & Image
  Adds greater detail to on-screen drawings and saved image files.
• Graphical File Formats
  Import graphics stored in GIF, TIFF, PNG, JPEG, and BMP formats.
• I/Draw Mode
  New compatibility mode allows ChemDraw to look and feel like your legacy drawing package.
• Improved ChemNMR
  Proton NMR spectra have more accurate chemical shifts and splitting patterns, and the predicted spectra are displayed more clearly for both proton and carbon-13 NMR predictions.
• Improved Molecule Clean-up
  A completely revised molecule clean up tool rearranges structures in a more consistent way across a wider spectrum of structure types.
• ISIS-style Data SGroups
  Data can be attached to objects.
• LabArt
  Publication-quality EPS glassware art for use within your ChemDraw documents.
• Mass & Other Fragmentation Tools
  Three fragmentation tools: Mass, Dissociation, & Retrosynthesis.
• MDL Molfile
  Read and write files in the Molfile format.
• MS Office Integration
  (W) ChemDraw offers full integration via OLE, so you can embed your drawings in any Office document.
• Multi-Page Docs
  Create multiple page documents and posters within a single ChemDraw file.
• Name=Struct/Excel
  (W) Generate a ChemDraw structure in MS Excel by typing in systematic chemical names for most substances.
• New Arrows Tool
  Control every aspect of arrows drawn, including arc, length, headstyle, dipole, no-go and more.
• Object Specific Settings
  Create drawings with different styles in different parts of the document.
• Online Menu
  (W) Draw a structure or model and immediately get online vendor information ChemACX.Com with the click of a button.
• Polymer Draw
  Represent and manipulate polymers in ChemDraw.
• Properties LiveLink
  Chemical names, formulas, molecular weights, and other physical properties added to the document are “live”, and will now update automatically as modifications are made to structural diagrams.
• Relative Stereochemistry
  Allows specification of relationships between groups of stereocenters smaller than an entire molecule.
• SD File Format Support
  Import and export SD files directly from ChemDraw.
• Sequence Tool
  Draw peptide or nucleotide sequences using using 1 and 3 letter codes. The atoms are labeled with amino acid or nucleotide nicknames. The sequences can be expanded and contracted.
• Stereochemistry
  Identifies stereocenters using Cahn-Ingold Prelog rules.
• Stoichiometry Grid
  Automatically track and update stoichiometry data for any user-defined chemical reaction.
• Struct=Name
  Produce names for many more types of compounds, including charged compounds and salts, highly symmetric structures, many types of inorganic and organometallic compounds, and others.
• Structure CleanUp
  Improves poor drawings.
• Structure Drawing
  Draw chemical structures.
• Structure Perspective Tool
  Adjust the perspective of ChemDraw molecules with simple horizontal/vertical mouse movements.
• Terminal Carbon Labeling
  Automatic display of atom labels on terminal carbon atoms.
• TLC Plate Tool
  Customizable and crescent-shaped spots available from TLC tool for reproduction of TLC plates for inclusion in ChemDraw Documents.
• tPSA
  Topological Polar Surface Area (tPSA) provides a fast approximation of the molecular polar surface area, a useful parameter for prediction of drug transport properties, which has been show to correlate with human intestinal absorption and blood-brain barrier penetration.

ChemFinder

• 3D Query/Finder
  (W) Query ChemFinder database by 3D parameter.
• ActiveX Control Boxes
  (W) Include third party ActiveX controls on your ChemFinder form.
• Automatic Form Generation
  (W) Automatically build or extend databases by importing structures from collections of structure files, databases, SDFiles, or other sources.
• BioViz
  (W) The bio visualization add-on to ChemFinder allows you to create graphical representations of ChemFinder databases in order to identify trends and correlations within subsets of your data.
• CAL Programming
  (W) CAL is a simple programming language, accessible to non-programmers allows automation, self-running demos, custom operations; includes debugging features.
• ChemFinder/Office
  (W) Search on your computer or network for chemical structures in Word, Excel, Powerpoint, ChemDraw, ISIS files and more, and browse, search, refine, or export your hit list to any destination.
• ChemFinder/Oracle
  (W) Connects directly to Oracle, and carries out all searches and transactions on the server.
• Chemical Searching
  (W) Search for (sub)structure, similarity, numeric values, text, chemical formula (including element ranges, element exclusions), date. Support for tautomers and alt groups.
• Hit List and Query Management
  (W) Use a navigation tree to track history of searches between sessions, allow queries to be rerun or reconstituted; merge lists by drag-and-drop in tree. Queries color-coded to relate to BioViz plots.
• List Merge
  (W) Merge hitlists with any logic: intersect, union, subtract, reverse subtract.
• Multiple Data Views
  (W) View records one at a time, in a table view or a multiform view.
• Property Generation
  (W) Generate many types of physical property; populate database fields automatically or generate on-the-fly per record.
• Python Scripting
  (W) Python scripts can be attached to form buttons or trigger events, can be developed and debugged in the enhanced Script Editor -- now featuring interactive line-by-line execution -- and output can be displayed in a new dockable text window subform field aggregate values. Sort on multiple fields simultaneously.
• Subforms
  (W) Link relational data to your main table via subforms.
• Support for Oracle and the CambridgeSoft Oracle Cartridge
  (W) Direct high-speed connection to Oracle and CS Cartridge databases.
• Tabbed Forms
  (W) Partition a form into sections using tabbed form pages.

E-Notebook

• Audit Trails
  (W) Retain a complete copy of the experiment for each save, including username and timestamp.
• AutoText
  (W) Share prewritten protocols that dynamically add data from the experiment.
• ChemDraw & Stoichiometry Calculations
  (W) Stoichiometric calculations are long and tedious. E-Notebook tackles this troublesome problem by performing the calculations for you, dependant upon the drawn reaction and other entered parameters.
• Configurability
  (W) Design forms and add buttons that are tailored to your needs. (multiple-user configuration only)
• Document Pages
  Pages contain Excel spreadsheets, Word documents, ChemDraw drawings, spectral data, images and PowerPoint slides.
• Extensive Data Types
  (W) Notebook pages include ChemDraw reaction schemes, Microsoft Word and Excel documents, and spectral data using the Galactic
• Spectral Control.
  Microsoft Office & Galactic Spectra
  (W) E-Notebook manages all the other kinds of data chemists store in their notebooks. For free-form data, you can include Microsoft Word or Excel documents. For spectral data, you can take advantage of the Galactic Spectral Control embedded in the noteboo
• Multiple Projects
  E-Notebook combines all your notebooks into one. Organize project notebooks the way you work.
• Retrieval
  Search by structure, keyword, dates and other types of data.
• SQL Server Express 2005
  (W) E-Notebook works with SQL Server Express 2005, which has self-tuning capabilities that respond to changing usage characteristics. The allowed database size limit is twice the previous limit for MSDE (SQL Server 2000).

Inventory

• Access ACX through Inventory
  Search through the ChemACX database to add to your inventory. (Not available in downloaded versions.)
• Access ChemACX Online
  (W) Use the Inventory interface to search for compounds, their suppliers and Material Safety Data Sheets at ChemACX.com.
• Audit Trails
  Changes to locations, containers and compounds are logged to the database.
• Barcode Generation
  Assigns unique barcodes for each container in the system. Simply print the barcode and attach it to the container.
• Cascading Location Model
  A fully cascading location model. Laboratories can decide for themselves the granularity of their locations. Some labs may define locations as wells on plates residing on shelves inside refrigerators, which, in turn, are found in laboratories. Another lab
• Container Management
  Containers are created to represent actual containers in your facility. Each container is assigned a unique barcode, which can be printed, using a customized format, from the Inventory interface. Users are able to check in and out, move, and duplicate con
• Customized Report Generation / Creation
  Built-in report generator. Use a wizard to rapidly generate new report templates. Customize report templates specific to your site's needs. Create reports (with sorted data) for search results or location contents. Reports can be exported to a variety of
• Duplicate Checking
  Duplicates are detected according to the key fields the user defines (e.g. structure, CAS number, and Substance Name).
• Import Data From Excel
  (W) A stand-alone utility is available to help import Inventory data stored in Excel worksheets into the Inventory database.
• Material Safety Data & ChemACX
  Add and search your own Material Safety Data Sheets (MSDS), as well as search from over 20,000 MSDS within ChemACX.
• Reconcile Location Contents
  (W) Reconcile location contents to ensure that database entries match the physical contents of the location.
• Searching
  Every field in a record, including chemical structure, molecular formula and molecular weight are searchable. The application includes a number of specially designed inventory search forms. Search results are returned in list form. Inventory Manager also
• SQL Server Express 2005
  (W) Inventory works with SQL Server Express 2005, which has self-tuning capabilities that respond to changing usage characteristics. The allowed database size limit is twice the previous limit for MSDE (SQL Server 2000).
• SQL Server Role Based Security
  Usernames and passwords are linked to predefined roles in SQL Server. These roles control which buttons and links are available after login.

System Requirements

• Windows 2000, XP, Vista (32-bit only); Excel add-ins require MS Excel 2000, 2003, or XP

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