Ensemble

ChemOffice Professional

ChemOffice Professional is a scientifically intelligent, integrated suite of personal productivity tools that enables scientists and researchers to capture, store, retrieve and share data and information on compounds, reactions, materials and their properties. ChemOffice Professional helps chemists and biologists to efficiently keep track of their work, visualize and gain a deeper understanding of their results and correlate biological activity with chemical structures.

Figure 1: ChemDraw for Excel used to create a structure-activity table with automatic R-group searching.

Figure 1: ChemDraw for Excel used to create a structure-activity table with automatic R-group searching.
[Click picture to enlarge]

Figure 2: ChemFinder used to explore a set of compounds imported from an SDfile with a forms-based view of the data augmented with scatter plots, filters and clustering on any field.

Figure 2: ChemFinder used to explore a set of compounds imported from an SDfile with a forms-based view of the data augmented with scatter plots, filters and clustering on any field.
[Click picture to enlarge]

ChemOffice Professional includes the following applications:

  • ChemDraw Professional is used by hundreds of thousands of scientists around the world to quickly and effectively draw molecules, reactions and biological entities and pathways for use in documents and electronic lab notebooks; to search databases, now including SciFinder; to generate accurate names from structures; and to predict properties and spectra.
  • ChemDraw for Excel adds chemical intelligence to Excel spreadsheets so that chemists can use Excel’s analysis, sorting and organization tools to further manipulate and enrich sets of compounds and data and explore structure-activity relationships.
  • Chem3D generates 3D models so that chemists can view their compounds in three dimensions to assess shape and properties to maximize activity or specificity. Chem3D also includes GAMESS and interfaces to other computational tools including Gaussian, MOPAC, Conflex and Autodock.
  • ChemFinder is a chemically-intelligent personal database system that scientists use to organize their compounds and to search for and correlate structures with properties and to transform data into easy to understand visualizations, cluster maps and ideal compound profiles to easily discern structure-activity relationships.
  • ChemFinder for Office scans files and directories for chemical structures and can be used to search documents by structure to locate compounds of interest.
  • ChemScript is scripting language that exposes the underlying chemical structure processing power of ChemOffice to developers who want to manipulate structures and automate processes.
  • CDSL Mobile is a site-deployable version of ChemDraw for iPad for Site Subscription customers.
  • ChemDraw Direct is a zero-download JavaScript version of ChemDraw for use in adding chemical intelligence to web applications. It is the sketcher used in PerkinElmer Informatics Elements cloud-based collaboration platform and is available to Site Subscription customers.

The tight integration that ChemOffice Professional provides between these chemistry and biology applications enhances their individual value by enabling cross functional R&D teams to easily share files and documents and therefore communicate and collaborate more effectively.

ChemOffice Professional enhances scientists' personal productivity and helps them do better science by enabling them to organize and explore their compounds, reactions, materials and associated properties so that data can be turned into actionable information, and decisions can be made with greater confidence.

Figure 3: Personal productivity tools to organize and explore compounds, reactions, materials and associated properties.

Figure 3: Personal productivity tools to organize and explore compounds, reactions, materials and associated properties.
[Click picture to enlarge]

Applications

Applications Included
ChemDraw Professional

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 chemical structure drawing and analysis combined with biological pathway drawing.

ChemDraw Professional chemical structure analysis tools include 13C and 1H NMR prediction with peak splitting and highlighting and choice of solvent, Struct=Name, ChemDraw for Excel, stoichiometric analysis, property predictions including pKa, LogP and LogS live-linked to the structure, a live-linked Database Gateway, direct searching in SciFinder® fragmentation tools, TLC and Gel Electrophoresis plate drawing tools, and 3D structures live-linked to the 2D structure. ChemDraw Professional also offers customization options for Nicknames, Templates, and HotKeys, The Biopolymer toolbar enables creation of peptide, DNA and RNA sequences, including beta and D-amino acids, disulfide and lactam bridges, linkers and protecting groups and repeating units. Biological pathway drawing elements include membranes, DNA, enzymes, receptors, and reaction arrows. tRNA, Ribosomes, Helix Proteins, Golgi Bodies, G-Proteins, Immunoglobins, Mitochondrion, new Freehand Pen Tool, Annotation, and a Plasmid mapping tool are also included.

Chem3D
This ultimate application for desktop molecular modeling and state-of-the-art protein visualization is designed for 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 updated interfaces to MOPAC 2012, GAMESS, Gaussian, Autodock and CONFLEX for flexible ligand docking and conformational analysis.

* Windows Only

ChemFinder Ultra
ChemFinder Ultra is the ultimate database management system for chemical structure and information databases. Browse, create, search, and update local databases with structural, numeric, and text data via user-customizable forms, including structural, sub-structural, and similarity 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 including SDfiles, 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.

* Windows Only

BioViz

BioViz is a rich toolkit for visualizing numeric data in ChemFinder. Calculate and display structure activity relationships, clustering relationships, and statistical data, including histograms, scatter, logarithmic plots, and 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. Create plots within ChemFinder sub-forms.

BioViz is a visualization application which works with ChemFinder and allows users to correlate biological activity with chemical structures. BioViz transforms ChemFinder data into easy to understand graphics, allowing scientists to easily discern structure-activity relationships. BioViz generates an interactive window containing a variety of plot types and allows researchers to analyze data using a variety of statistical analytical tools. Users can then filter their data on any field in the database in order to examine subsets of data in order to locate trends and correlations.

* Windows Only

ChemDraw for Excel
ChemDraw for Excel allows scientists to create chemically intelligent spreadsheets within the familiar Microsoft Excel environment. Build and manipulate chemical structures within Excel, compute chemical properties and use structure, substructure and R-Group searches to locate, group and analyze compounds.

* Windows Only

ChemFinder for Office
ChemFinder for Office locates and searches structure files contained in documents on your computer or network drives. Multiple structure file types are recognized, including cdx, mol, sdf, rxn and skc, and search results can be displayed or exported as SDfiles.

* Windows Only

CombiChem for Excel
Build combinatorial libraries in Microsoft Excel using reagents selected by ChemFinder.

* Windows Only

BioDraw
BioDraw makes drawing and annotating biological pathways quick and straightforward, adding an unmatched level of uniformity and detail. Drawing elements include membranes, DNA, enzymes, receptors, and reaction arrows, tRNA, Ribosomes, Helix Proteins, Golgi Bodies, G-Proteins, Immunoglobins, Mitochondrion and a Plasmid Map Tool. BioDraw includes a biopolymer toolbar for drawing and editing peptide and nucleotide sequences using single and three letter codes, including beta and D-amino acids, protecting groups, linkers and repeating units. The sequences can be expanded and contracted and sulfide and lactam bridges can be easily added. Sequences can also be pasted directly into BioDraw for further editing and manipulation.
ChemNMR
ChemNMR can be used to accurately estimate 13C and 1H (proton) NMR 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. The NMR solvent can be specified as DMSO or CDCl3.
Struct=Name
Struct=Name contains the leading comprehensive methods for converting chemical structures into IUPAC chemical names and names to structures. It can be used for many types of compounds, including charged compounds and salts, bridged and fused ring systems, highly symmetric structures, isotopically labeled compounds and many other types of inorganic and organometallics. Generated names are live-linked to the structure, so changes to the structure generate new names instantly.
ChemScript
ChemScript allows scientists to perform multiple calculations or manipulations on chemical structures in batch mode, up to 10,000 operations per day. ChemScript can be used to enforce structure orientation, perform template-based normalization, salt-stripping, generate canonical codes (molecular fingerprints), and convert file formats.

* Windows Only

MOPAC 2012 Interface for Chem3D
MOPAC is a general-purpose semi-empirical quantum mechanics package for the study of chemical properties and reactions in gas, solution, or solid-state. This premier molecular computation application features a number of widely-used, semi-empirical methods and allows you to compute properties, perform energy minimizations and optimize to transition states, It supports MOPAC sparkles, has an improved user interface, and provides faster calculations.

* Windows Only

Autodock Interface
Chem3D provides a graphical interface to the Autodock suite of automated docking tools, which is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. This enables researchers to examine and compare the docking of flexible ligands to receptors via a user interface that steps through the process in logical and simple steps.

* Windows Only

CONFLEX Interface
ChemBio3D Ultra provides a graphical user interface to the CONFLEX program for high performance conformational analysis and energy minimization of small and large molecules. CONFLEX can completely search the conformational space of a flexible molecule to find every optimal structure of chemically significant conformers.

* Windows Only

GAMESS and GAMESS Interface
Chem3D provides the GAMESS program for ab initio quantum chemistry and includes a graphical interface to GAMESS. A variety of wave functions (RHF, ROHF, UHF, GVB, and MCSCF, CI and MP2 energy corrections) and basis sets are available. Users can also calculate vibrational frequencies and a variety of molecular properties, such as dipole moments and hyperpolarizabilities. GAMESS is maintained by the members of the Gordon research group at Iowa State University.

* Windows Only

Gaussian Interface
Gaussian is a series of electronic structure programs used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics, Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments.

* Windows Only

ChemDraw ActiveX/Plugin Pro 15
This premier ActiveX Control/Plugin allows querying online chemical databases and viewing and publishing online structures. This installer automatically installs the necessary Plugin or ActiveX controls based on the web browser(s).
CDSL (Site Subscription only)
Site Subscription customers are entitled to a site-wide deployable version of ChemDraw for iPad, managed via AirWatch mobile application management. CDSL contains additional features and functionality not available in the Apple App Store version.
ChemDraw Direct (Site Subscription only)
Site Subscription customers are entitled to a license to ChemDraw Direct, which is the new zero download, JavaScript/HTML5 version of ChemDraw for use in chemically enabling web pages. It is the sketcher used in Elements, now available for customer deployment.
Features

Applications Features

(W) - Feature available on Win only

ChemDraw Professional

ActiveX Edit in ChemDraw Arrows Tool View demo clips of this feature BioDraw View demo clips of this feature Biopolymer Toolbar Chain Tools View demo clips of this feature Chem3D HotLink View demo clips of this feature Chemical File Format View demo clips of this feature Chemical Warnings View demo clips of this feature ChemNMR Solvent Selection ChemNMR User Proton Shift Database ChemProp View demo clips of this feature CLogP View demo clips of this feature Custom Templates & Nicknames View demo clips of this feature Database HotLink View demo clips of this feature Expand Generic Structure View demo clips of this feature Floating Character Map View demo clips of this feature Floating Periodic Table View demo clips of this feature Freehand Drawing Tool Gel Electrophoresis Plate Tool High Color Documents and Templates View demo clips of this feature ISIS-style Data SGroups LabArt View demo clips of this feature LogP LogS Mass & Other Fragmentation Tools View demo clips of this feature MS Office Integration Multi-Page Docs View demo clips of this feature Name=Struct Online Menu Paste Sequences pKa Plasmid Map Tool View demo clips of this feature Polymer Draw View demo clips of this feature Properties HotLink View demo clips of this feature Relative Stereochemistry View demo clips of this feature Rotation about Arbitrary Centers View demo clips of this feature Search SciFinder Sequence Tool View demo clips of this feature Stereochemistry View demo clips of this feature Stoichiometry Grid View demo clips of this feature Structure CleanUp Structure Perspective Tool TLC Plate Tool View demo clips of this feature tPSA

Chem3D

Autodock Interface Automatic Overlay View demo clips of this feature ChemDraw HotLink View demo clips of this feature ChemProp View demo clips of this feature CLogP View demo clips of this feature CONFLEX Interface Dihedral Driver View demo clips of this feature Enhanced Graphics View demo clips of this feature Formal Charges GAMESS Interface View demo clips of this feature Group Labels Hydrogen Bonds View demo clips of this feature Kekule / Delocalized Display Mode LogP LogS MM2 View demo clips of this feature MMFF94 View demo clips of this feature Model Explorer View demo clips of this feature Molecular Modeling & Dynamics MOPAC Interface View demo clips of this feature Partial Surfaces View demo clips of this feature pKa Spectrum Viewer Stochastic Conformational Analysis Structure Browser

ChemFinder Ultra

3D Query/Finder ActiveX Control Boxes View demo clips of this feature Automatic Form Generation ChemBioViz View demo clips of this feature ChemFinder for Office Chemical Searching View demo clips of this feature Clustering Analysis Compound Profiles View demo clips of this feature Hit List and Query Management View demo clips of this feature List Merge View demo clips of this feature Multiple Data Views View demo clips of this feature Plotting Plotting: Statistical Analysis and Customization Plotting: Subform Plots Property Generation View demo clips of this feature Python Scripting Scripting View demo clips of this feature Standardized Handling of Implict Hydrogens Subforms Tabbed Forms

ChemDraw for Excel

BioDraw

BioDraw View demo clips of this feature Biopolymer Toolbar Floating Character Map View demo clips of this feature Freehand Drawing Tool High Color Templates View demo clips of this feature MS Office Integration Plasmid Map Tool View demo clips of this feature Polymer Draw View demo clips of this feature

ChemNMR

ChemNMR View demo clips of this feature ChemNMR User Proton Shift Database

Struct=Name

Name>Struct View demo clips of this feature Struct>Name View demo clips of this feature

ChemScript

ChemScript Pro View demo clips of this feature

Gaussian Interface

Gaussian Interface

ChemDraw ActiveX/Plugin Pro 15

ActiveX Edit in ChemDraw Arrows Tool View demo clips of this feature Chemical File Format View demo clips of this feature Chemical Warnings View demo clips of this feature Custom Templates & Nicknames View demo clips of this feature Expand Generic Structure View demo clips of this feature Floating Character Map View demo clips of this feature Floating Periodic Table View demo clips of this feature Freehand Drawing Tool