CambridgeSoft offers ChemOffice 2001

CambridgeSoft Corp. has released ChemOffice 2001, the latest version of its software suite for scientists who create, manage, and exchange chemical information.

ChemOffice 2001 consists of the 6.0 releases of:

• ChemDraw, the company's chemical drawing software standard;
  
• Chem3D, a visually oriented molecular modeling program;
  
• ChemFinder, a fast, chemically intelligent database program; and
  
• ChemInfo, a collection of ChemFinder reference databases.

ChemOffice is available at two levels: ChemOffice Ultra includes top-of-the-line versions of programs with all add-ins and optional features, while ChemOffice Pro omits certain add-ins and features.

ChemDraw 6.0
ChemDraw 6, the most easily recognized chemical drawing package, now enables creation of multi-page documents (such as posters or catalogs) while working at any magnification from 0.01% to 999%. Also new in ChemDraw 6.0:

• Stereochemical centers are labeled according to the Cahn-Ingold-Prelog rules
  
• Name=Struct, one of the most exciting features of ChemDraw 5, generates chemical structures from formal and common names containing many stereochemical terms, including R/S, E/Z, +/-, and others
  
• The ChemNMR feature now shows the ¹H and ¹³C nuclei responsible for spectral peaks.
  
• The right mouse button (Windows) and control-click (Macintosh) produce context menus that facilitate access to common menu items.
  
• ChemDraw optionally performs continuous structure-checking and displays red boxes around features that seem to be incorrect (e.g., too many bonds attached to an atom, unconnected pieces of structure, and other common drawing errors).

ChemDraw 6 reports stereochemistry as you draw structures.

ChemDraw 6 also links desktop workflow to Internet-based enterprise chemical information and e-commerce systems. Once a structure appears in ChemDraw, the new Online menu seamlessly connects ChemDraw to CambridgeSoft.Com's ChemACX.Com e-commerce site where the user can determine the commercial availability of the chemical, compare suppliers, and place orders.

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Chem3D
Chem3D converts ChemDraw structure drawings into 3D models for MM2 molecular mechanics/dynamics and publication-quality graphics. Chem3D includes CS MOPAC 97, a version of the popular semi-empirical electronic structure program, and also has set-up and control modules for the Gaussian 98W and GAMESS ab initio programs. Gaussian and GAMESS must be obtained separately from their respective developers, Gaussian Inc. and the Gordon research group at Iowa StateUniversity.

Chem3D is a visually oriented modeling program which also serves as the set-up platform for electronic structure calculations.

Also new in Chem3D is the Property Broker, a facility that makes it possible to set up automated calculations of properties. Different calculation methods provide properties through Property Servers. Geometric and physical properties are provided by the ChemProp server, and there are also servers for MM2, MOPAC, and GAMESS. In Chem3D Ultra, the new ChemSAR for Microsoft Excel add-in uses the Property Broker and Property Servers to automate calculations and fill in properties for lists of molecules in an Excel spreadsheet. Also part of the add-in are a descriptive statistics package, a correlation calculation, and a plotting utility to help discern Structure-Activity Relationships.

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ChemFinder
The ChemFinder database engine efficiently manages databases of hundreds of thousands of structures with associated data. It allows searching by structure, substructure, molecular formula, molecular weight, and any text or numeric data field associated with the structures. Two new facilities, ChemFinder for Excel and ChemFinder for Word, increase ChemFinder's integration with Microsoft Office components.

ChemFinder is a fast chemically intelligent database manager designed to store chemical structures and associated information.

ChemFinder for Excel adds chemical structure recognition to Excel so that chemists can use their spreadsheet skills to analyze chemical data while also having access to ChemFinder's structure storage and searching abilities. A column of chemical names can be converted to ChemDraw structures that appear in the spreadsheet's cells. Selections can be imported and exported as ChemFinder databases and SDfiles. The new CombiChem facility allows ChemFinder for Excel to generate combinatorial libraries in a spreadsheet with embedded ChemDraw structures.

ChemFinder for Word searches documents, folders, or whole volumes for chemical references in documents, and produces its findings as a ChemFinder database with links to the source documents.

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ChemInfo
The collection of ChemInfo databases provides a vast reference library for ChemFinder users.

• The ChemACX database of commercially available chemicals has the complete catalogs from over 200 chemical suppliers. The companion ChemACX-SC database is a collection of fully structure-searchable catalogs of leading screening compound vendors.
  
• ChemINDEX contains small-molecule data from the ChemFinder.Com site and the National Cancer Institute. The NCI database has over 200,000 compounds including new anti-cancer and anti-HIV assay data.
  
• ChemRXN is a pair of organic reaction databases (ChemSelect from InfoChemGmbH, and a sample from ISI's ChemPrep) totaling over 29,000 reactions.
  
• ChemMSDX has over 7,000 complete Material Safety Data Sheets for commonly used laboratory chemicals.

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For more information: Bruce R. Gelin, CambridgeSoft Corp., 100 Cambridge Park Drive, Cambridge, MA 02140. Tel: 617-588-9123. Fax: 617-588-9190.

Edited by Angelo DePalma
Managing Editor, Drug Discovery Online